benzyl 2-sulfanylacetate;11-methyldodecyl 2-sulfanylacetate;11-methyldodecyl 3-sulfanylpropanoate;6-methylheptyl 2-sulfanylacetate;6-methylheptyl 3-sulfanylpropanoate

C61H114O10S5 — CID 163467781

IUPACbenzyl 2-sulfanylacetate;11-methyldodecyl 2-sulfanylacetate;11-methyldodecyl 3-sulfanylpropanoate;6-methylheptyl 2-sulfanylacetate;6-methylheptyl 3-sulfanylpropanoate
SMILESCC(C)CCCCCCCCCCOC(=O)CCS.CC(C)CCCCCCCCCCOC(=O)CS.CC(C)CCCCCOC(=O)CCS.CC(C)CCCCCOC(=O)CS.O=C(CS)OCc1ccccc1
InChIInChI=1S/C16H32O2S.C15H30O2S.C11H22O2S.C10H20O2S.C9H10O2S/c1-15(2)11-9-7-5-3-4-6-8-10-13-18-16(17)12-14-19;1-14(2)11-9-7-5-3-4-6-8-10-12-17-15(16)13-18;1-10(2)6-4-3-5-8-13-11(12)7-9-14;1-9(2)6-4-3-5-7-12-10(11)8-13;10-9(7-12)11-6-8-4-2-1-3-5-8/h15,19H,3-14H2,1-2H3;14,18H,3-13H2,1-2H3;10,14H,3-9H2,1-2H3;9,13H,3-8H2,1-2H3;1-5,12H,6-7H2
InChIKeyBUBUWVVBXJHLKL-UHFFFAOYSA-N
MW1167.91 g/mol
LogP17.04
Rot. Bonds43

About benzyl 2-sulfanylacetate;11-methyldodecyl 2-sulfanylacetate;11-methyldodecyl 3-sulfanylpropanoate;6-methylheptyl 2-sulfanylacetate;6-methylheptyl 3-sulfanylpropanoate

benzyl 2-sulfanylacetate;11-methyldodecyl 2-sulfanylacetate;11-methyldodecyl 3-sulfanylpropanoate;6-methylheptyl 2-sulfanylacetate;6-methylheptyl 3-sulfanylpropanoate (PubChem CID 163467781) has the molecular formula C61H114O10S5 and a molecular weight of 1167.91 g/mol. Its IUPAC name is benzyl 2-sulfanylacetate;11-methyldodecyl 2-sulfanylacetate;11-methyldodecyl 3-sulfanylpropanoate;6-methylheptyl 2-sulfanylacetate;6-methylheptyl 3-sulfanylpropanoate.

Molecular Properties

Compound Namebenzyl 2-sulfanylacetate;11-methyldodecyl 2-sulfanylacetate;11-methyldodecyl 3-sulfanylpropanoate;6-methylheptyl 2-sulfanylacetate;6-methylheptyl 3-sulfanylpropanoate
PubChem CID163467781
Molecular FormulaC61H114O10S5
Molecular Weight1167.91 g/mol
Exact Mass1166.70
IUPAC Namebenzyl 2-sulfanylacetate;11-methyldodecyl 2-sulfanylacetate;11-methyldodecyl 3-sulfanylpropanoate;6-methylheptyl 2-sulfanylacetate;6-methylheptyl 3-sulfanylpropanoate
SMILESCC(C)CCCCCCCCCCOC(=O)CCS.CC(C)CCCCCCCCCCOC(=O)CS.CC(C)CCCCCOC(=O)CCS.CC(C)CCCCCOC(=O)CS.O=C(CS)OCc1ccccc1
InChIInChI=1S/C16H32O2S.C15H30O2S.C11H22O2S.C10H20O2S.C9H10O2S/c1-15(2)11-9-7-5-3-4-6-8-10-13-18-16(17)12-14-19;1-14(2)11-9-7-5-3-4-6-8-10-12-17-15(16)13-18;1-10(2)6-4-3-5-8-13-11(12)7-9-14;1-9(2)6-4-3-5-7-12-10(11)8-13;10-9(7-12)11-6-8-4-2-1-3-5-8/h15,19H,3-14H2,1-2H3;14,18H,3-13H2,1-2H3;10,14H,3-9H2,1-2H3;9,13H,3-8H2,1-2H3;1-5,12H,6-7H2
InChIKeyBUBUWVVBXJHLKL-UHFFFAOYSA-N
XLogP17.04
TPSA131.50 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds43
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001167.91
LogP ≤ 517.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze benzyl 2-sulfanylacetate;11-methyldodecyl 2-sulfanylacetate;11-methyldodecyl 3-sulfanylpropanoate;6-methylheptyl 2-sulfanylacetate;6-methylheptyl 3-sulfanylpropanoate with MolForge

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Related Compounds

10-O-benzyl 1-O-(8-methylnonyl) decanedioate
CID 174534617
8-methylnonyl 3-phenylpropanoate
CID 129279386
CID 173124581
CID 173124581
CID 173452293
CID 173452293
CID 173397882
CID 173397882
6-methylheptyl 2-sulfanylacetate;neodymium
CID 174534335
4-O-benzyl 1-O-octyl butanedioate
CID 528266
bis(7-methyloctyl) hexanedioate;phthalic acid
CID 161396107
7-methyloctyl 4-oxo-4-phenylbutanoate
CID 123479045
CID 88730426
CID 88730426
benzyl 6-[(2S)-2-aminopropanoyl]oxyhexanoate;hydrochloride
CID 140857151
benzyl (2S,3S,4R)-3-hydroxy-2,4,16-trimethylheptadecanoate
CID 132511373

Frequently Asked Questions

What is the IUPAC name of benzyl 2-sulfanylacetate;11-methyldodecyl 2-sulfanylacetate;11-methyldodecyl 3-sulfanylpropanoate;6-methylheptyl 2-sulfanylacetate;6-methylheptyl 3-sulfanylpropanoate?
The IUPAC name of benzyl 2-sulfanylacetate;11-methyldodecyl 2-sulfanylacetate;11-methyldodecyl 3-sulfanylpropanoate;6-methylheptyl 2-sulfanylacetate;6-methylheptyl 3-sulfanylpropanoate (CID 163467781) is benzyl 2-sulfanylacetate;11-methyldodecyl 2-sulfanylacetate;11-methyldodecyl 3-sulfanylpropanoate;6-methylheptyl 2-sulfanylacetate;6-methylheptyl 3-sulfanylpropanoate.
What is the SMILES notation for benzyl 2-sulfanylacetate;11-methyldodecyl 2-sulfanylacetate;11-methyldodecyl 3-sulfanylpropanoate;6-methylheptyl 2-sulfanylacetate;6-methylheptyl 3-sulfanylpropanoate?
The canonical SMILES for benzyl 2-sulfanylacetate;11-methyldodecyl 2-sulfanylacetate;11-methyldodecyl 3-sulfanylpropanoate;6-methylheptyl 2-sulfanylacetate;6-methylheptyl 3-sulfanylpropanoate is CC(C)CCCCCCCCCCOC(=O)CCS.CC(C)CCCCCCCCCCOC(=O)CS.CC(C)CCCCCOC(=O)CCS.CC(C)CCCCCOC(=O)CS.O=C(CS)OCc1ccccc1.
What is the InChIKey of benzyl 2-sulfanylacetate;11-methyldodecyl 2-sulfanylacetate;11-methyldodecyl 3-sulfanylpropanoate;6-methylheptyl 2-sulfanylacetate;6-methylheptyl 3-sulfanylpropanoate?
The InChIKey is BUBUWVVBXJHLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2S.C15H30O2S.C11H22O2S.C10H20O2S.C9H10O2S/c1-15(2)11-9-7-5-3-4-6-8-10-13-18-16(17)12-14-19;1-14(2)11-9-7-5-3-4-6-8-10-12-17-15(16)13-18;1-10(2)6-4-3-5-8-13-11(12)7-9-14;1-9(2)6-4-3-5-7-12-10(11)8-13;10-9(7-12)11-6-8-4-2-1-3-5-8/h15,19H,3-14H2,1-2H3;14,18H,3-13H2,1-2H3;10,14H,3-9H2,1-2H3;9,13H,3-8H2,1-2H3;1-5,12H,6-7H2.
What are the key properties of benzyl 2-sulfanylacetate;11-methyldodecyl 2-sulfanylacetate;11-methyldodecyl 3-sulfanylpropanoate;6-methylheptyl 2-sulfanylacetate;6-methylheptyl 3-sulfanylpropanoate?
benzyl 2-sulfanylacetate;11-methyldodecyl 2-sulfanylacetate;11-methyldodecyl 3-sulfanylpropanoate;6-methylheptyl 2-sulfanylacetate;6-methylheptyl 3-sulfanylpropanoate has a molecular weight of 1167.91 g/mol, XLogP of 17.04, 43 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-sulfanylacetate;11-methyldodecyl 2-sulfanylacetate;11-methyldodecyl 3-sulfanylpropanoate;6-methylheptyl 2-sulfanylacetate;6-methylheptyl 3-sulfanylpropanoate is sourced from PubChem (CID 163467781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).