(3-cyclohexyloxy-2-methylpropyl)sulfanyl-methylsulfanylmethanone;2-ethylbutylsulfanyl(methylsulfanyl)methanone;(2-methylcyclohexyl)sulfanyl-methylsulfanylmethanone;(2-methyl-3-methylsulfanylcarbonylsulfanylpropyl) benzoate;(2-methyl-3-phenoxypropyl)sulfanyl-methylsulfanylmethanone;2-methylpropylsulfanyl(methylsulfanyl)methanone;methylsulfanyl(2-phenylbutylsulfanyl)methanone;methylsulfanyl(propylsulfanyl)methanone

C77H124O12S16 — CID 157314538

IUPAC(3-cyclohexyloxy-2-methylpropyl)sulfanyl-methylsulfanylmethanone;2-ethylbutylsulfanyl(methylsulfanyl)methanone;(2-methylcyclohexyl)sulfanyl-methylsulfanylmethanone;(2-methyl-3-methylsulfanylcarbonylsulfanylpropyl) benzoate;(2-methyl-3-phenoxypropyl)sulfanyl-methylsulfanylmethanone;2-methylpropylsulfanyl(methylsulfanyl)methanone;methylsulfanyl(2-phenylbutylsulfanyl)methanone;methylsulfanyl(propylsulfanyl)methanone
SMILESCCC(CC)CSC(=O)SC.CCC(CSC(=O)SC)c1ccccc1.CCCSC(=O)SC.CSC(=O)SC1CCCCC1C.CSC(=O)SCC(C)C.CSC(=O)SCC(C)COC(=O)c1ccccc1.CSC(=O)SCC(C)COC1CCCCC1.CSC(=O)SCC(C)COc1ccccc1
InChIInChI=1S/C13H16O3S2.C12H22O2S2.C12H16O2S2.C12H16OS2.C9H16OS2.C8H16OS2.C6H12OS2.C5H10OS2/c1-10(9-18-13(15)17-2)8-16-12(14)11-6-4-3-5-7-11;2*1-10(9-16-12(13)15-2)8-14-11-6-4-3-5-7-11;1-3-10(9-15-12(13)14-2)11-7-5-4-6-8-11;1-7-5-3-4-6-8(7)12-9(10)11-2;1-4-7(5-2)6-11-8(9)10-3;1-5(2)4-9-6(7)8-3;1-3-4-8-5(6)7-2/h3-7,10H,8-9H2,1-2H3;10-11H,3-9H2,1-2H3;3-7,10H,8-9H2,1-2H3;4-8,10H,3,9H2,1-2H3;7-8H,3-6H2,1-2H3;7H,4-6H2,1-3H3;5H,4H2,1-3H3;3-4H2,1-2H3
InChIKeyBDKYWEZZAKFTTN-UHFFFAOYSA-N
MW1754.90 g/mol
LogP29.09
Rot. Bonds28

About (3-cyclohexyloxy-2-methylpropyl)sulfanyl-methylsulfanylmethanone;2-ethylbutylsulfanyl(methylsulfanyl)methanone;(2-methylcyclohexyl)sulfanyl-methylsulfanylmethanone;(2-methyl-3-methylsulfanylcarbonylsulfanylpropyl) benzoate;(2-methyl-3-phenoxypropyl)sulfanyl-methylsulfanylmethanone;2-methylpropylsulfanyl(methylsulfanyl)methanone;methylsulfanyl(2-phenylbutylsulfanyl)methanone;methylsulfanyl(propylsulfanyl)methanone

(3-cyclohexyloxy-2-methylpropyl)sulfanyl-methylsulfanylmethanone;2-ethylbutylsulfanyl(methylsulfanyl)methanone;(2-methylcyclohexyl)sulfanyl-methylsulfanylmethanone;(2-methyl-3-methylsulfanylcarbonylsulfanylpropyl) benzoate;(2-methyl-3-phenoxypropyl)sulfanyl-methylsulfanylmethanone;2-methylpropylsulfanyl(methylsulfanyl)methanone;methylsulfanyl(2-phenylbutylsulfanyl)methanone;methylsulfanyl(propylsulfanyl)methanone (PubChem CID 157314538) has the molecular formula C77H124O12S16 and a molecular weight of 1754.90 g/mol. Its IUPAC name is (3-cyclohexyloxy-2-methylpropyl)sulfanyl-methylsulfanylmethanone;2-ethylbutylsulfanyl(methylsulfanyl)methanone;(2-methylcyclohexyl)sulfanyl-methylsulfanylmethanone;(2-methyl-3-methylsulfanylcarbonylsulfanylpropyl) benzoate;(2-methyl-3-phenoxypropyl)sulfanyl-methylsulfanylmethanone;2-methylpropylsulfanyl(methylsulfanyl)methanone;methylsulfanyl(2-phenylbutylsulfanyl)methanone;methylsulfanyl(propylsulfanyl)methanone.

Molecular Properties

Compound Name(3-cyclohexyloxy-2-methylpropyl)sulfanyl-methylsulfanylmethanone;2-ethylbutylsulfanyl(methylsulfanyl)methanone;(2-methylcyclohexyl)sulfanyl-methylsulfanylmethanone;(2-methyl-3-methylsulfanylcarbonylsulfanylpropyl) benzoate;(2-methyl-3-phenoxypropyl)sulfanyl-methylsulfanylmethanone;2-methylpropylsulfanyl(methylsulfanyl)methanone;methylsulfanyl(2-phenylbutylsulfanyl)methanone;methylsulfanyl(propylsulfanyl)methanone
PubChem CID157314538
Molecular FormulaC77H124O12S16
Molecular Weight1754.90 g/mol
Exact Mass1752.46
IUPAC Name(3-cyclohexyloxy-2-methylpropyl)sulfanyl-methylsulfanylmethanone;2-ethylbutylsulfanyl(methylsulfanyl)methanone;(2-methylcyclohexyl)sulfanyl-methylsulfanylmethanone;(2-methyl-3-methylsulfanylcarbonylsulfanylpropyl) benzoate;(2-methyl-3-phenoxypropyl)sulfanyl-methylsulfanylmethanone;2-methylpropylsulfanyl(methylsulfanyl)methanone;methylsulfanyl(2-phenylbutylsulfanyl)methanone;methylsulfanyl(propylsulfanyl)methanone
SMILESCCC(CC)CSC(=O)SC.CCC(CSC(=O)SC)c1ccccc1.CCCSC(=O)SC.CSC(=O)SC1CCCCC1C.CSC(=O)SCC(C)C.CSC(=O)SCC(C)COC(=O)c1ccccc1.CSC(=O)SCC(C)COC1CCCCC1.CSC(=O)SCC(C)COc1ccccc1
InChIInChI=1S/C13H16O3S2.C12H22O2S2.C12H16O2S2.C12H16OS2.C9H16OS2.C8H16OS2.C6H12OS2.C5H10OS2/c1-10(9-18-13(15)17-2)8-16-12(14)11-6-4-3-5-7-11;2*1-10(9-16-12(13)15-2)8-14-11-6-4-3-5-7-11;1-3-10(9-15-12(13)14-2)11-7-5-4-6-8-11;1-7-5-3-4-6-8(7)12-9(10)11-2;1-4-7(5-2)6-11-8(9)10-3;1-5(2)4-9-6(7)8-3;1-3-4-8-5(6)7-2/h3-7,10H,8-9H2,1-2H3;10-11H,3-9H2,1-2H3;3-7,10H,8-9H2,1-2H3;4-8,10H,3,9H2,1-2H3;7-8H,3-6H2,1-2H3;7H,4-6H2,1-3H3;5H,4H2,1-3H3;3-4H2,1-2H3
InChIKeyBDKYWEZZAKFTTN-UHFFFAOYSA-N
XLogP29.09
TPSA181.32 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds28
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001754.90
LogP ≤ 529.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (3-cyclohexyloxy-2-methylpropyl)sulfanyl-methylsulfanylmethanone;2-ethylbutylsulfanyl(methylsulfanyl)methanone;(2-methylcyclohexyl)sulfanyl-methylsulfanylmethanone;(2-methyl-3-methylsulfanylcarbonylsulfanylpropyl) benzoate;(2-methyl-3-phenoxypropyl)sulfanyl-methylsulfanylmethanone;2-methylpropylsulfanyl(methylsulfanyl)methanone;methylsulfanyl(2-phenylbutylsulfanyl)methanone;methylsulfanyl(propylsulfanyl)methanone with MolForge

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Launch Full Analysis

Related Compounds

[3-Benzoyloxy-4-fluoro-5-[(4-octoxyphenyl)methylsulfanyl]thiolan-2-yl]methyl benzoate
CID 146454563
[(2R,3S,4S)-3-benzoyloxy-4-fluoro-5-[(4-octoxyphenyl)methylsulfanyl]thiolan-2-yl]methyl benzoate
CID 162467728
[(2S,3R,4S)-3-benzoyloxy-4-fluoro-2-methylsulfonyloxy-5,5-bis[(4-octoxyphenyl)methylsulfanyl]pentyl] benzoate
CID 162467729
[3-Benzoyloxy-4-fluoro-2-methylsulfonyloxy-5,5-bis[(4-octoxyphenyl)methylsulfanyl]pentyl] benzoate
CID 166746794
29,31-Bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5,8,11,18,21,24-hexaoxapentacyclo[23.5.3.213,16.14,30.028,32]hexatriaconta-1(30),2,4(34),13,15,25(33),26,28(32),35-nonaene-12,17-dione
CID 10819558
Methyl 4-[8-methoxy-8-oxo-1-[2-(5-phenylpentoxy)phenyl]octan-3-yl]sulfanylbenzoate
CID 20764291
[4-[4-(6-Prop-2-enoyloxyhexoxy)phenyl]cyclohexyl] 4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]benzoate
CID 21337812
methyl 2-[(4S)-7-methoxy-7-oxo-1-[4-(4-phenoxybutoxy)phenyl]hept-2-en-4-yl]sulfanylbenzoate
CID 54377529
Ethyl 4-[[4-[[4-[bis[4-[bis(4-ethoxycarbonylphenyl)methoxy]phenyl]methyl]phenyl]-[4-[bis(4-ethoxycarbonylphenyl)methoxy]phenyl]methyl]phenoxy]-(4-ethoxycarbonylphenyl)methyl]benzoate
CID 57687859
Ethyl 4-[(4-ethoxycarbonylphenyl)-[4-[1,2,2-tris[4-[bis(4-ethoxycarbonylphenyl)methoxy]phenyl]ethyl]phenoxy]methyl]benzoate
CID 57687870
(2-Methoxycarbonylphenyl)-[4-[4-[(2-methoxycarbonylphenyl)-(4-phenylphenyl)sulfonio]phenoxy]phenyl]-(4-phenylphenyl)sulfanium
CID 57824141
2'-(2-Phenoxy-ethylsulfanylmethyl)-biphenyl-3-carboxylic acid ethyl ester
CID 58610576

Frequently Asked Questions

What is the IUPAC name of (3-cyclohexyloxy-2-methylpropyl)sulfanyl-methylsulfanylmethanone;2-ethylbutylsulfanyl(methylsulfanyl)methanone;(2-methylcyclohexyl)sulfanyl-methylsulfanylmethanone;(2-methyl-3-methylsulfanylcarbonylsulfanylpropyl) benzoate;(2-methyl-3-phenoxypropyl)sulfanyl-methylsulfanylmethanone;2-methylpropylsulfanyl(methylsulfanyl)methanone;methylsulfanyl(2-phenylbutylsulfanyl)methanone;methylsulfanyl(propylsulfanyl)methanone?
The IUPAC name of (3-cyclohexyloxy-2-methylpropyl)sulfanyl-methylsulfanylmethanone;2-ethylbutylsulfanyl(methylsulfanyl)methanone;(2-methylcyclohexyl)sulfanyl-methylsulfanylmethanone;(2-methyl-3-methylsulfanylcarbonylsulfanylpropyl) benzoate;(2-methyl-3-phenoxypropyl)sulfanyl-methylsulfanylmethanone;2-methylpropylsulfanyl(methylsulfanyl)methanone;methylsulfanyl(2-phenylbutylsulfanyl)methanone;methylsulfanyl(propylsulfanyl)methanone (CID 157314538) is (3-cyclohexyloxy-2-methylpropyl)sulfanyl-methylsulfanylmethanone;2-ethylbutylsulfanyl(methylsulfanyl)methanone;(2-methylcyclohexyl)sulfanyl-methylsulfanylmethanone;(2-methyl-3-methylsulfanylcarbonylsulfanylpropyl) benzoate;(2-methyl-3-phenoxypropyl)sulfanyl-methylsulfanylmethanone;2-methylpropylsulfanyl(methylsulfanyl)methanone;methylsulfanyl(2-phenylbutylsulfanyl)methanone;methylsulfanyl(propylsulfanyl)methanone.
What is the SMILES notation for (3-cyclohexyloxy-2-methylpropyl)sulfanyl-methylsulfanylmethanone;2-ethylbutylsulfanyl(methylsulfanyl)methanone;(2-methylcyclohexyl)sulfanyl-methylsulfanylmethanone;(2-methyl-3-methylsulfanylcarbonylsulfanylpropyl) benzoate;(2-methyl-3-phenoxypropyl)sulfanyl-methylsulfanylmethanone;2-methylpropylsulfanyl(methylsulfanyl)methanone;methylsulfanyl(2-phenylbutylsulfanyl)methanone;methylsulfanyl(propylsulfanyl)methanone?
The canonical SMILES for (3-cyclohexyloxy-2-methylpropyl)sulfanyl-methylsulfanylmethanone;2-ethylbutylsulfanyl(methylsulfanyl)methanone;(2-methylcyclohexyl)sulfanyl-methylsulfanylmethanone;(2-methyl-3-methylsulfanylcarbonylsulfanylpropyl) benzoate;(2-methyl-3-phenoxypropyl)sulfanyl-methylsulfanylmethanone;2-methylpropylsulfanyl(methylsulfanyl)methanone;methylsulfanyl(2-phenylbutylsulfanyl)methanone;methylsulfanyl(propylsulfanyl)methanone is CCC(CC)CSC(=O)SC.CCC(CSC(=O)SC)c1ccccc1.CCCSC(=O)SC.CSC(=O)SC1CCCCC1C.CSC(=O)SCC(C)C.CSC(=O)SCC(C)COC(=O)c1ccccc1.CSC(=O)SCC(C)COC1CCCCC1.CSC(=O)SCC(C)COc1ccccc1.
What is the InChIKey of (3-cyclohexyloxy-2-methylpropyl)sulfanyl-methylsulfanylmethanone;2-ethylbutylsulfanyl(methylsulfanyl)methanone;(2-methylcyclohexyl)sulfanyl-methylsulfanylmethanone;(2-methyl-3-methylsulfanylcarbonylsulfanylpropyl) benzoate;(2-methyl-3-phenoxypropyl)sulfanyl-methylsulfanylmethanone;2-methylpropylsulfanyl(methylsulfanyl)methanone;methylsulfanyl(2-phenylbutylsulfanyl)methanone;methylsulfanyl(propylsulfanyl)methanone?
The InChIKey is BDKYWEZZAKFTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S2.C12H22O2S2.C12H16O2S2.C12H16OS2.C9H16OS2.C8H16OS2.C6H12OS2.C5H10OS2/c1-10(9-18-13(15)17-2)8-16-12(14)11-6-4-3-5-7-11;2*1-10(9-16-12(13)15-2)8-14-11-6-4-3-5-7-11;1-3-10(9-15-12(13)14-2)11-7-5-4-6-8-11;1-7-5-3-4-6-8(7)12-9(10)11-2;1-4-7(5-2)6-11-8(9)10-3;1-5(2)4-9-6(7)8-3;1-3-4-8-5(6)7-2/h3-7,10H,8-9H2,1-2H3;10-11H,3-9H2,1-2H3;3-7,10H,8-9H2,1-2H3;4-8,10H,3,9H2,1-2H3;7-8H,3-6H2,1-2H3;7H,4-6H2,1-3H3;5H,4H2,1-3H3;3-4H2,1-2H3.
What are the key properties of (3-cyclohexyloxy-2-methylpropyl)sulfanyl-methylsulfanylmethanone;2-ethylbutylsulfanyl(methylsulfanyl)methanone;(2-methylcyclohexyl)sulfanyl-methylsulfanylmethanone;(2-methyl-3-methylsulfanylcarbonylsulfanylpropyl) benzoate;(2-methyl-3-phenoxypropyl)sulfanyl-methylsulfanylmethanone;2-methylpropylsulfanyl(methylsulfanyl)methanone;methylsulfanyl(2-phenylbutylsulfanyl)methanone;methylsulfanyl(propylsulfanyl)methanone?
(3-cyclohexyloxy-2-methylpropyl)sulfanyl-methylsulfanylmethanone;2-ethylbutylsulfanyl(methylsulfanyl)methanone;(2-methylcyclohexyl)sulfanyl-methylsulfanylmethanone;(2-methyl-3-methylsulfanylcarbonylsulfanylpropyl) benzoate;(2-methyl-3-phenoxypropyl)sulfanyl-methylsulfanylmethanone;2-methylpropylsulfanyl(methylsulfanyl)methanone;methylsulfanyl(2-phenylbutylsulfanyl)methanone;methylsulfanyl(propylsulfanyl)methanone has a molecular weight of 1754.90 g/mol, XLogP of 29.09, 28 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyclohexyloxy-2-methylpropyl)sulfanyl-methylsulfanylmethanone;2-ethylbutylsulfanyl(methylsulfanyl)methanone;(2-methylcyclohexyl)sulfanyl-methylsulfanylmethanone;(2-methyl-3-methylsulfanylcarbonylsulfanylpropyl) benzoate;(2-methyl-3-phenoxypropyl)sulfanyl-methylsulfanylmethanone;2-methylpropylsulfanyl(methylsulfanyl)methanone;methylsulfanyl(2-phenylbutylsulfanyl)methanone;methylsulfanyl(propylsulfanyl)methanone is sourced from PubChem (CID 157314538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).