2-(3-methylpentylsulfanyl)ethylbenzene

C14H22S — CID 153445059

IUPAC2-(3-methylpentylsulfanyl)ethylbenzene
SMILESCCC(C)CCSCCc1ccccc1
InChIInChI=1S/C14H22S/c1-3-13(2)9-11-15-12-10-14-7-5-4-6-8-14/h4-8,13H,3,9-12H2,1-2H3
InChIKeyGWDYEBFTOGEIKM-UHFFFAOYSA-N
MW222.40 g/mol
LogP4.40
Rot. Bonds7

About 2-(3-methylpentylsulfanyl)ethylbenzene

2-(3-methylpentylsulfanyl)ethylbenzene (PubChem CID 153445059) has the molecular formula C14H22S and a molecular weight of 222.40 g/mol. Its IUPAC name is 2-(3-methylpentylsulfanyl)ethylbenzene.

Molecular Properties

Compound Name2-(3-methylpentylsulfanyl)ethylbenzene
PubChem CID153445059
Molecular FormulaC14H22S
Molecular Weight222.40 g/mol
Exact Mass222.14
IUPAC Name2-(3-methylpentylsulfanyl)ethylbenzene
SMILESCCC(C)CCSCCc1ccccc1
InChIInChI=1S/C14H22S/c1-3-13(2)9-11-15-12-10-14-7-5-4-6-8-14/h4-8,13H,3,9-12H2,1-2H3
InChIKeyGWDYEBFTOGEIKM-UHFFFAOYSA-N
XLogP4.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.40
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-methylheptylbenzene
CID 564254
6-methyl-1-(2-phenylethylsulfanyl)heptan-3-ol
CID 54142409
ethane;formic acid;methanamine;[(3S)-3-methylpentyl]benzene
CID 154682352
1,4-bis(4-methylhexyl)benzene
CID 145016441
3,4-dimethylhexylbenzene
CID 72602417
4-[2-(2-methylbutylsulfanyl)ethyl]aniline
CID 107748838
ethane;methane;2-methylbutane;tris(2-phenylethylbenzene)
CID 159124725
trimethyl(2-phenylethyl)phosphanium
CID 10777798
N,3-dimethyl-6-phenylhexan-1-amine
CID 81012432
2-methyl-3-(2-phenylethylsulfanyl)propanoic acid
CID 64916880
5-ethylsulfanylpentylbenzene
CID 90738401
N,N-dimethyl-5-phenylpentan-2-amine
CID 12951765

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylpentylsulfanyl)ethylbenzene?
The IUPAC name of 2-(3-methylpentylsulfanyl)ethylbenzene (CID 153445059) is 2-(3-methylpentylsulfanyl)ethylbenzene.
What is the SMILES notation for 2-(3-methylpentylsulfanyl)ethylbenzene?
The canonical SMILES for 2-(3-methylpentylsulfanyl)ethylbenzene is CCC(C)CCSCCc1ccccc1.
What is the InChIKey of 2-(3-methylpentylsulfanyl)ethylbenzene?
The InChIKey is GWDYEBFTOGEIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22S/c1-3-13(2)9-11-15-12-10-14-7-5-4-6-8-14/h4-8,13H,3,9-12H2,1-2H3.
What are the key properties of 2-(3-methylpentylsulfanyl)ethylbenzene?
2-(3-methylpentylsulfanyl)ethylbenzene has a molecular weight of 222.40 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylpentylsulfanyl)ethylbenzene is sourced from PubChem (CID 153445059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).