(1-octylsulfanylcyclopentyl)methylbenzene

C20H32S — CID 4521239

IUPAC(1-octylsulfanylcyclopentyl)methylbenzene
SMILESCCCCCCCCSC1(Cc2ccccc2)CCCC1
InChIInChI=1S/C20H32S/c1-2-3-4-5-6-12-17-21-20(15-10-11-16-20)18-19-13-8-7-9-14-19/h7-9,13-14H,2-6,10-12,15-18H2,1H3
InChIKeyXPPJVAANUAYCPS-UHFFFAOYSA-N
MW304.54 g/mol
LogP6.64
Rot. Bonds10

About (1-octylsulfanylcyclopentyl)methylbenzene

(1-octylsulfanylcyclopentyl)methylbenzene (PubChem CID 4521239) has the molecular formula C20H32S and a molecular weight of 304.54 g/mol. Its IUPAC name is (1-octylsulfanylcyclopentyl)methylbenzene.

Molecular Properties

Compound Name(1-octylsulfanylcyclopentyl)methylbenzene
PubChem CID4521239
Molecular FormulaC20H32S
Molecular Weight304.54 g/mol
Exact Mass304.22
IUPAC Name(1-octylsulfanylcyclopentyl)methylbenzene
SMILESCCCCCCCCSC1(Cc2ccccc2)CCCC1
InChIInChI=1S/C20H32S/c1-2-3-4-5-6-12-17-21-20(15-10-11-16-20)18-19-13-8-7-9-14-19/h7-9,13-14H,2-6,10-12,15-18H2,1H3
InChIKeyXPPJVAANUAYCPS-UHFFFAOYSA-N
XLogP6.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.54
LogP ≤ 56.64
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

(1-octylcyclohexyl)methylbenzene
CID 90738886
(heptyldisulfanyl)methylbenzene
CID 141419061
hexakis(decane);ethylbenzene
CID 173398562
dodecylbenzene;thiolane 1,1-dioxide
CID 162147087
1,2-bis(tricosylsulfanyl)benzene
CID 91011021
3-benzyl-3-nonylazetidine
CID 79451822
N-methyl-1-phenyl-N-(undecylsulfanylmethyl)methanamine
CID 10087441
hexylsulfanylselanylmethylbenzene
CID 15457732
octacosylbenzene
CID 14228596
pentadecane;pentadecylbenzene
CID 174970881
octylbenzene
CID 16607
octaoctacontylbenzene
CID 165359374

Frequently Asked Questions

What is the IUPAC name of (1-octylsulfanylcyclopentyl)methylbenzene?
The IUPAC name of (1-octylsulfanylcyclopentyl)methylbenzene (CID 4521239) is (1-octylsulfanylcyclopentyl)methylbenzene.
What is the SMILES notation for (1-octylsulfanylcyclopentyl)methylbenzene?
The canonical SMILES for (1-octylsulfanylcyclopentyl)methylbenzene is CCCCCCCCSC1(Cc2ccccc2)CCCC1.
What is the InChIKey of (1-octylsulfanylcyclopentyl)methylbenzene?
The InChIKey is XPPJVAANUAYCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32S/c1-2-3-4-5-6-12-17-21-20(15-10-11-16-20)18-19-13-8-7-9-14-19/h7-9,13-14H,2-6,10-12,15-18H2,1H3.
What are the key properties of (1-octylsulfanylcyclopentyl)methylbenzene?
(1-octylsulfanylcyclopentyl)methylbenzene has a molecular weight of 304.54 g/mol, XLogP of 6.64, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1-octylsulfanylcyclopentyl)methylbenzene is sourced from PubChem (CID 4521239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).