5-ethylsulfanylpentylbenzene

C13H20S — CID 90738401

IUPAC5-ethylsulfanylpentylbenzene
SMILESCCSCCCCCc1ccccc1
InChIInChI=1S/C13H20S/c1-2-14-12-8-4-7-11-13-9-5-3-6-10-13/h3,5-6,9-10H,2,4,7-8,11-12H2,1H3
InChIKeyOCVZKMQNUNCNQD-UHFFFAOYSA-N
MW208.37 g/mol
LogP4.15
Rot. Bonds7

About 5-ethylsulfanylpentylbenzene

5-ethylsulfanylpentylbenzene (PubChem CID 90738401) has the molecular formula C13H20S and a molecular weight of 208.37 g/mol. Its IUPAC name is 5-ethylsulfanylpentylbenzene.

Molecular Properties

Compound Name5-ethylsulfanylpentylbenzene
PubChem CID90738401
Molecular FormulaC13H20S
Molecular Weight208.37 g/mol
Exact Mass208.13
IUPAC Name5-ethylsulfanylpentylbenzene
SMILESCCSCCCCCc1ccccc1
InChIInChI=1S/C13H20S/c1-2-14-12-8-4-7-11-13-9-5-3-6-10-13/h3,5-6,9-10H,2,4,7-8,11-12H2,1H3
InChIKeyOCVZKMQNUNCNQD-UHFFFAOYSA-N
XLogP4.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.37
LogP ≤ 54.15
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

4-(5-ethylsulfanylpentyl)pyridine
CID 91563138
4-(4-ethylsulfanylbutyl)pyridine
CID 173323988
octylbenzene
CID 16607
octacosylbenzene
CID 14228596
pentadecane;pentadecylbenzene
CID 174970881
octaoctacontylbenzene
CID 165359374
pentanonacontylbenzene
CID 165359347
4-phenylbutylbenzene
CID 141301927
2-methyl-1-(4-phenylbutylsulfanyl)propan-2-amine
CID 114333818
CID 67791041
CID 67791041
hexylbenzene;hydrogen peroxide
CID 90001206
azane;tetradecylbenzene
CID 70503489

Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfanylpentylbenzene?
The IUPAC name of 5-ethylsulfanylpentylbenzene (CID 90738401) is 5-ethylsulfanylpentylbenzene.
What is the SMILES notation for 5-ethylsulfanylpentylbenzene?
The canonical SMILES for 5-ethylsulfanylpentylbenzene is CCSCCCCCc1ccccc1.
What is the InChIKey of 5-ethylsulfanylpentylbenzene?
The InChIKey is OCVZKMQNUNCNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20S/c1-2-14-12-8-4-7-11-13-9-5-3-6-10-13/h3,5-6,9-10H,2,4,7-8,11-12H2,1H3.
What are the key properties of 5-ethylsulfanylpentylbenzene?
5-ethylsulfanylpentylbenzene has a molecular weight of 208.37 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfanylpentylbenzene is sourced from PubChem (CID 90738401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).