(3-benzylsulfanyl-2-methylcyclohex-2-en-1-yl)benzene

C20H22S — CID 19889470

IUPAC(3-benzylsulfanyl-2-methylcyclohex-2-en-1-yl)benzene
SMILESCC1=C(SCc2ccccc2)CCCC1c1ccccc1
InChIInChI=1S/C20H22S/c1-16-19(18-11-6-3-7-12-18)13-8-14-20(16)21-15-17-9-4-2-5-10-17/h2-7,9-12,19H,8,13-15H2,1H3
InChIKeyPTZVTPAVHRWQDO-UHFFFAOYSA-N
MW294.46 g/mol
LogP6.16
Rot. Bonds4

About (3-benzylsulfanyl-2-methylcyclohex-2-en-1-yl)benzene

(3-benzylsulfanyl-2-methylcyclohex-2-en-1-yl)benzene (PubChem CID 19889470) has the molecular formula C20H22S and a molecular weight of 294.46 g/mol. Its IUPAC name is (3-benzylsulfanyl-2-methylcyclohex-2-en-1-yl)benzene.

Molecular Properties

Compound Name(3-benzylsulfanyl-2-methylcyclohex-2-en-1-yl)benzene
PubChem CID19889470
Molecular FormulaC20H22S
Molecular Weight294.46 g/mol
Exact Mass294.14
IUPAC Name(3-benzylsulfanyl-2-methylcyclohex-2-en-1-yl)benzene
SMILESCC1=C(SCc2ccccc2)CCCC1c1ccccc1
InChIInChI=1S/C20H22S/c1-16-19(18-11-6-3-7-12-18)13-8-14-20(16)21-15-17-9-4-2-5-10-17/h2-7,9-12,19H,8,13-15H2,1H3
InChIKeyPTZVTPAVHRWQDO-UHFFFAOYSA-N
XLogP6.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.46
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3-benzylsulfanyl-2-methylcyclohex-2-en-1-yl)benzene?
The IUPAC name of (3-benzylsulfanyl-2-methylcyclohex-2-en-1-yl)benzene (CID 19889470) is (3-benzylsulfanyl-2-methylcyclohex-2-en-1-yl)benzene.
What is the SMILES notation for (3-benzylsulfanyl-2-methylcyclohex-2-en-1-yl)benzene?
The canonical SMILES for (3-benzylsulfanyl-2-methylcyclohex-2-en-1-yl)benzene is CC1=C(SCc2ccccc2)CCCC1c1ccccc1.
What is the InChIKey of (3-benzylsulfanyl-2-methylcyclohex-2-en-1-yl)benzene?
The InChIKey is PTZVTPAVHRWQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22S/c1-16-19(18-11-6-3-7-12-18)13-8-14-20(16)21-15-17-9-4-2-5-10-17/h2-7,9-12,19H,8,13-15H2,1H3.
What are the key properties of (3-benzylsulfanyl-2-methylcyclohex-2-en-1-yl)benzene?
(3-benzylsulfanyl-2-methylcyclohex-2-en-1-yl)benzene has a molecular weight of 294.46 g/mol, XLogP of 6.16, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzylsulfanyl-2-methylcyclohex-2-en-1-yl)benzene is sourced from PubChem (CID 19889470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).