1-methyl-3-(3-methylidenecyclohexyl)sulfanylbenzene

C14H18S — CID 142055381

IUPAC1-methyl-3-(3-methylidenecyclohexyl)sulfanylbenzene
SMILESC=C1CCCC(Sc2cccc(C)c2)C1
InChIInChI=1S/C14H18S/c1-11-5-3-7-13(9-11)15-14-8-4-6-12(2)10-14/h4,6,8,10,13H,1,3,5,7,9H2,2H3
InChIKeySNFNFIXYNGPREQ-UHFFFAOYSA-N
MW218.37 g/mol
LogP4.59
Rot. Bonds2

About 1-methyl-3-(3-methylidenecyclohexyl)sulfanylbenzene

1-methyl-3-(3-methylidenecyclohexyl)sulfanylbenzene (PubChem CID 142055381) has the molecular formula C14H18S and a molecular weight of 218.37 g/mol. Its IUPAC name is 1-methyl-3-(3-methylidenecyclohexyl)sulfanylbenzene.

Molecular Properties

Compound Name1-methyl-3-(3-methylidenecyclohexyl)sulfanylbenzene
PubChem CID142055381
Molecular FormulaC14H18S
Molecular Weight218.37 g/mol
Exact Mass218.11
IUPAC Name1-methyl-3-(3-methylidenecyclohexyl)sulfanylbenzene
SMILESC=C1CCCC(Sc2cccc(C)c2)C1
InChIInChI=1S/C14H18S/c1-11-5-3-7-13(9-11)15-14-8-4-6-12(2)10-14/h4,6,8,10,13H,1,3,5,7,9H2,2H3
InChIKeySNFNFIXYNGPREQ-UHFFFAOYSA-N
XLogP4.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.37
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methylphenyl)sulfanylcyclopentan-1-one
CID 64724457
1-methyl-4-(3-methylphenyl)sulfanylpiperidine
CID 142206872
3-(3-methylphenyl)sulfanylcyclohexan-1-amine
CID 64723633
(3R)-3-(3-methoxyphenyl)sulfanylcyclohexan-1-one
CID 102024528
(1S,5R)-8-methyl-3-(3-methylphenyl)sulfanyl-8-azabicyclo[3.2.1]octane
CID 58762880
trans-(1S,2S)-2-(3-methylphenyl)sulfanylcyclohexan-1-ol
CID 102732787
2-(3-methylphenyl)sulfanylcyclopentan-1-ol
CID 61244535
3-methylidene-1-(3-methylphenyl)sulfanylpyrrolidine
CID 153382579
N-methyl-6-(3-methylphenyl)sulfanyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 172842465
2-(3-methylphenyl)sulfanylcyclopentane-1-carboxylic acid
CID 63099135
[3-(3-methylphenyl)sulfanyl-1-(propylamino)cyclohexyl]methanol
CID 79640289
6-(3-methylphenyl)sulfanyl-1,2,3,4-tetrahydronaphthalene
CID 144987176

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(3-methylidenecyclohexyl)sulfanylbenzene?
The IUPAC name of 1-methyl-3-(3-methylidenecyclohexyl)sulfanylbenzene (CID 142055381) is 1-methyl-3-(3-methylidenecyclohexyl)sulfanylbenzene.
What is the SMILES notation for 1-methyl-3-(3-methylidenecyclohexyl)sulfanylbenzene?
The canonical SMILES for 1-methyl-3-(3-methylidenecyclohexyl)sulfanylbenzene is C=C1CCCC(Sc2cccc(C)c2)C1.
What is the InChIKey of 1-methyl-3-(3-methylidenecyclohexyl)sulfanylbenzene?
The InChIKey is SNFNFIXYNGPREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18S/c1-11-5-3-7-13(9-11)15-14-8-4-6-12(2)10-14/h4,6,8,10,13H,1,3,5,7,9H2,2H3.
What are the key properties of 1-methyl-3-(3-methylidenecyclohexyl)sulfanylbenzene?
1-methyl-3-(3-methylidenecyclohexyl)sulfanylbenzene has a molecular weight of 218.37 g/mol, XLogP of 4.59, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(3-methylidenecyclohexyl)sulfanylbenzene is sourced from PubChem (CID 142055381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).