1-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)-3-cyclohexylbenzene

C19H24S — CID 176993068

IUPAC1-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)-3-cyclohexylbenzene
SMILESC1=CCCC(CSc2cccc(C3CCCCC3)c2)=C1
InChIInChI=1S/C19H24S/c1-3-8-16(9-4-1)15-20-19-13-7-12-18(14-19)17-10-5-2-6-11-17/h1,3,7-8,12-14,17H,2,4-6,9-11,15H2
InChIKeyCYWUQYDVQFNTNK-UHFFFAOYSA-N
MW284.47 g/mol
LogP6.10
Rot. Bonds4

About 1-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)-3-cyclohexylbenzene

1-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)-3-cyclohexylbenzene (PubChem CID 176993068) has the molecular formula C19H24S and a molecular weight of 284.47 g/mol. Its IUPAC name is 1-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)-3-cyclohexylbenzene.

Molecular Properties

Compound Name1-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)-3-cyclohexylbenzene
PubChem CID176993068
Molecular FormulaC19H24S
Molecular Weight284.47 g/mol
Exact Mass284.16
IUPAC Name1-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)-3-cyclohexylbenzene
SMILESC1=CCCC(CSc2cccc(C3CCCCC3)c2)=C1
InChIInChI=1S/C19H24S/c1-3-8-16(9-4-1)15-20-19-13-7-12-18(14-19)17-10-5-2-6-11-17/h1,3,7-8,12-14,17H,2,4-6,9-11,15H2
InChIKeyCYWUQYDVQFNTNK-UHFFFAOYSA-N
XLogP6.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.47
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 172605218
3-(3-cycloheptylphenyl)propanal
CID 117332990
1-(3-cyclohexylphenyl)propan-1-ol
CID 178189134
3-amino-1-(3-cycloheptylphenyl)propan-1-one
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CID 91085050

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)-3-cyclohexylbenzene?
The IUPAC name of 1-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)-3-cyclohexylbenzene (CID 176993068) is 1-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)-3-cyclohexylbenzene.
What is the SMILES notation for 1-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)-3-cyclohexylbenzene?
The canonical SMILES for 1-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)-3-cyclohexylbenzene is C1=CCCC(CSc2cccc(C3CCCCC3)c2)=C1.
What is the InChIKey of 1-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)-3-cyclohexylbenzene?
The InChIKey is CYWUQYDVQFNTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24S/c1-3-8-16(9-4-1)15-20-19-13-7-12-18(14-19)17-10-5-2-6-11-17/h1,3,7-8,12-14,17H,2,4-6,9-11,15H2.
What are the key properties of 1-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)-3-cyclohexylbenzene?
1-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)-3-cyclohexylbenzene has a molecular weight of 284.47 g/mol, XLogP of 6.10, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)-3-cyclohexylbenzene is sourced from PubChem (CID 176993068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).