[(3R)-4-(2-ethyl-1-methyl-3-sulfanyloxycyclohexyl)-3-methylpentyl]sulfanylbenzene

C21H34OS2 — CID 142215540

IUPAC[(3R)-4-(2-ethyl-1-methyl-3-sulfanyloxycyclohexyl)-3-methylpentyl]sulfanylbenzene
SMILESCCC1C(OS)CCCC1(C)C(C)[C@H](C)CCSc1ccccc1
InChIInChI=1S/C21H34OS2/c1-5-19-20(22-23)12-9-14-21(19,4)17(3)16(2)13-15-24-18-10-7-6-8-11-18/h6-8,10-11,16-17,19-20,23H,5,9,12-15H2,1-4H3/t16-,17?,19?,20?,21?/m1/s1
InChIKeyAHKDHHILQAXCGE-HITIYHHRSA-N
MW366.64 g/mol
LogP6.89
Rot. Bonds8

About [(3R)-4-(2-ethyl-1-methyl-3-sulfanyloxycyclohexyl)-3-methylpentyl]sulfanylbenzene

[(3R)-4-(2-ethyl-1-methyl-3-sulfanyloxycyclohexyl)-3-methylpentyl]sulfanylbenzene (PubChem CID 142215540) has the molecular formula C21H34OS2 and a molecular weight of 366.64 g/mol. Its IUPAC name is [(3R)-4-(2-ethyl-1-methyl-3-sulfanyloxycyclohexyl)-3-methylpentyl]sulfanylbenzene.

Molecular Properties

Compound Name[(3R)-4-(2-ethyl-1-methyl-3-sulfanyloxycyclohexyl)-3-methylpentyl]sulfanylbenzene
PubChem CID142215540
Molecular FormulaC21H34OS2
Molecular Weight366.64 g/mol
Exact Mass366.21
IUPAC Name[(3R)-4-(2-ethyl-1-methyl-3-sulfanyloxycyclohexyl)-3-methylpentyl]sulfanylbenzene
SMILESCCC1C(OS)CCCC1(C)C(C)[C@H](C)CCSc1ccccc1
InChIInChI=1S/C21H34OS2/c1-5-19-20(22-23)12-9-14-21(19,4)17(3)16(2)13-15-24-18-10-7-6-8-11-18/h6-8,10-11,16-17,19-20,23H,5,9,12-15H2,1-4H3/t16-,17?,19?,20?,21?/m1/s1
InChIKeyAHKDHHILQAXCGE-HITIYHHRSA-N
XLogP6.89
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.64
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-phenylethylsulfanylmethanethioate
CID 12281203
(1R,2S)-1-cyclohexyl-2-phenylsulfanylheptan-1-ol
CID 13394954
Endo-2-methoxy-1-methyl-exo-7-phenylsulfonyl-bicyclo[4.1.0]heptane
CID 129744084
2,2,6,6-Tetramethyl-1-(phenylsulfanylmethyl)cyclohexan-1-ol
CID 134880464
(2S,3R)-2-(3,7-dimethyloctyl)-2-methyl-3-(phenylsulfanylmethyl)oxirane
CID 134881675
3-[Bis(phenylsulfanyl)methyl]-2-pentyloxolane
CID 135021690
1-(3,4-Dimethylcyclohexyl)-2-(2-fluorophenyl)sulfanylethanol
CID 66053257
1-(3,4-Dimethylcyclohexyl)-2-(4-fluorophenyl)sulfanylethanol
CID 66070971
1-(3,4-Dimethylcyclohexyl)-2-(3-fluorophenyl)sulfanylethanol
CID 66072477
[(1S,2R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethylsulfanylbenzene
CID 177496595
(1R,4R,5R,8R)-4,8-dimethyl-4-(phenylsulfanylmethyl)-2,3-dioxabicyclo[3.3.1]nonane
CID 10901937
(1R,4S,5R,8S)-4,8-dimethyl-4-(phenylsulfanylmethyl)-2,3-dioxabicyclo[3.3.1]nonane
CID 10912866

Frequently Asked Questions

What is the IUPAC name of [(3R)-4-(2-ethyl-1-methyl-3-sulfanyloxycyclohexyl)-3-methylpentyl]sulfanylbenzene?
The IUPAC name of [(3R)-4-(2-ethyl-1-methyl-3-sulfanyloxycyclohexyl)-3-methylpentyl]sulfanylbenzene (CID 142215540) is [(3R)-4-(2-ethyl-1-methyl-3-sulfanyloxycyclohexyl)-3-methylpentyl]sulfanylbenzene.
What is the SMILES notation for [(3R)-4-(2-ethyl-1-methyl-3-sulfanyloxycyclohexyl)-3-methylpentyl]sulfanylbenzene?
The canonical SMILES for [(3R)-4-(2-ethyl-1-methyl-3-sulfanyloxycyclohexyl)-3-methylpentyl]sulfanylbenzene is CCC1C(OS)CCCC1(C)C(C)[C@H](C)CCSc1ccccc1.
What is the InChIKey of [(3R)-4-(2-ethyl-1-methyl-3-sulfanyloxycyclohexyl)-3-methylpentyl]sulfanylbenzene?
The InChIKey is AHKDHHILQAXCGE-HITIYHHRSA-N. The full InChI is InChI=1S/C21H34OS2/c1-5-19-20(22-23)12-9-14-21(19,4)17(3)16(2)13-15-24-18-10-7-6-8-11-18/h6-8,10-11,16-17,19-20,23H,5,9,12-15H2,1-4H3/t16-,17?,19?,20?,21?/m1/s1.
What are the key properties of [(3R)-4-(2-ethyl-1-methyl-3-sulfanyloxycyclohexyl)-3-methylpentyl]sulfanylbenzene?
[(3R)-4-(2-ethyl-1-methyl-3-sulfanyloxycyclohexyl)-3-methylpentyl]sulfanylbenzene has a molecular weight of 366.64 g/mol, XLogP of 6.89, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4-(2-ethyl-1-methyl-3-sulfanyloxycyclohexyl)-3-methylpentyl]sulfanylbenzene is sourced from PubChem (CID 142215540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).