1-cyclohexylsulfanyl-3-hexan-3-ylsulfanylbenzene

C18H28S2 — CID 142289069

IUPAC1-cyclohexylsulfanyl-3-hexan-3-ylsulfanylbenzene
SMILESCCCC(CC)Sc1cccc(SC2CCCCC2)c1
InChIInChI=1S/C18H28S2/c1-3-9-15(4-2)19-17-12-8-13-18(14-17)20-16-10-6-5-7-11-16/h8,12-16H,3-7,9-11H2,1-2H3
InChIKeyDSHKUUHHRBFFTQ-UHFFFAOYSA-N
MW308.56 g/mol
LogP6.78
Rot. Bonds7

About 1-cyclohexylsulfanyl-3-hexan-3-ylsulfanylbenzene

1-cyclohexylsulfanyl-3-hexan-3-ylsulfanylbenzene (PubChem CID 142289069) has the molecular formula C18H28S2 and a molecular weight of 308.56 g/mol. Its IUPAC name is 1-cyclohexylsulfanyl-3-hexan-3-ylsulfanylbenzene.

Molecular Properties

Compound Name1-cyclohexylsulfanyl-3-hexan-3-ylsulfanylbenzene
PubChem CID142289069
Molecular FormulaC18H28S2
Molecular Weight308.56 g/mol
Exact Mass308.16
IUPAC Name1-cyclohexylsulfanyl-3-hexan-3-ylsulfanylbenzene
SMILESCCCC(CC)Sc1cccc(SC2CCCCC2)c1
InChIInChI=1S/C18H28S2/c1-3-9-15(4-2)19-17-12-8-13-18(14-17)20-16-10-6-5-7-11-16/h8,12-16H,3-7,9-11H2,1-2H3
InChIKeyDSHKUUHHRBFFTQ-UHFFFAOYSA-N
XLogP6.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.56
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-cyclohexylsulfanylphenyl)-N-ethylethanamine
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3-cycloheptylsulfanylaniline
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(3-cyclohexylsulfanylphenyl)methanol
CID 66348157
1-(3-cyclohexylsulfanylphenyl)-N-methylmethanamine
CID 66349185
N-butan-2-yl-4-cyclopentylsulfanylaniline
CID 43726330
CID 162126045
CID 162126045
1-(4-cyclohexylsulfanylphenyl)-N-methylpropan-1-amine
CID 114066596
methyl 2-(3-cyclopentylsulfanylphenyl)acetate
CID 86049083
3-(3-chlorophenyl)sulfanylpentan-1-amine
CID 62645784
6-cyclohexylsulfanyl-3-(propylamino)-1,3-dihydroindol-2-one
CID 60884081
3-(azepan-4-ylsulfanyl)phenol
CID 105481170
2-cyclohexylsulfanylbutan-1-ol
CID 117035393

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexylsulfanyl-3-hexan-3-ylsulfanylbenzene?
The IUPAC name of 1-cyclohexylsulfanyl-3-hexan-3-ylsulfanylbenzene (CID 142289069) is 1-cyclohexylsulfanyl-3-hexan-3-ylsulfanylbenzene.
What is the SMILES notation for 1-cyclohexylsulfanyl-3-hexan-3-ylsulfanylbenzene?
The canonical SMILES for 1-cyclohexylsulfanyl-3-hexan-3-ylsulfanylbenzene is CCCC(CC)Sc1cccc(SC2CCCCC2)c1.
What is the InChIKey of 1-cyclohexylsulfanyl-3-hexan-3-ylsulfanylbenzene?
The InChIKey is DSHKUUHHRBFFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28S2/c1-3-9-15(4-2)19-17-12-8-13-18(14-17)20-16-10-6-5-7-11-16/h8,12-16H,3-7,9-11H2,1-2H3.
What are the key properties of 1-cyclohexylsulfanyl-3-hexan-3-ylsulfanylbenzene?
1-cyclohexylsulfanyl-3-hexan-3-ylsulfanylbenzene has a molecular weight of 308.56 g/mol, XLogP of 6.78, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexylsulfanyl-3-hexan-3-ylsulfanylbenzene is sourced from PubChem (CID 142289069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).