[(3S,4R)-3,4-diethylcyclopentyl]sulfanylbenzene

C15H22S — CID 134454735

IUPAC[(3S,4R)-3,4-diethylcyclopentyl]sulfanylbenzene
SMILESCC[C@@H]1CC(Sc2ccccc2)C[C@@H]1CC
InChIInChI=1S/C15H22S/c1-3-12-10-15(11-13(12)4-2)16-14-8-6-5-7-9-14/h5-9,12-13,15H,3-4,10-11H2,1-2H3/t12-,13+,15?
InChIKeyKRFRQKRPCQSHJH-NNQSOWQGSA-N
MW234.41 g/mol
LogP4.99
Rot. Bonds4

About [(3S,4R)-3,4-diethylcyclopentyl]sulfanylbenzene

[(3S,4R)-3,4-diethylcyclopentyl]sulfanylbenzene (PubChem CID 134454735) has the molecular formula C15H22S and a molecular weight of 234.41 g/mol. Its IUPAC name is [(3S,4R)-3,4-diethylcyclopentyl]sulfanylbenzene.

Molecular Properties

Compound Name[(3S,4R)-3,4-diethylcyclopentyl]sulfanylbenzene
PubChem CID134454735
Molecular FormulaC15H22S
Molecular Weight234.41 g/mol
Exact Mass234.14
IUPAC Name[(3S,4R)-3,4-diethylcyclopentyl]sulfanylbenzene
SMILESCC[C@@H]1CC(Sc2ccccc2)C[C@@H]1CC
InChIInChI=1S/C15H22S/c1-3-12-10-15(11-13(12)4-2)16-14-8-6-5-7-9-14/h5-9,12-13,15H,3-4,10-11H2,1-2H3/t12-,13+,15?
InChIKeyKRFRQKRPCQSHJH-NNQSOWQGSA-N
XLogP4.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.41
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Butyl p-tolyl sulfide
CID 304040
3-Methylbutylsulfanylbenzene
CID 283785
1-(Hexylsulfanyl)-4-methylbenzene
CID 220650
Benzene, (octylthio)-
CID 10878763
Nonyl(phenyl)sulfane
CID 11746643
Isoamyl P-tolyl sulfide
CID 5080761
Sulfide, butyl o-tolyl
CID 580217
Benzene, 1-(decylthio)-4-methyl-
CID 580274
3-Methyl-2,3-dihydro-1-benzothiophene
CID 585265
Benzene, [1-methyl-2-(phenylthio)ethyl]-
CID 11020652
3-Ethyl-2,3-dihydrobenzothiophene
CID 44719301
2-(2-Methylpropyl)-2,3-dihydro-1-benzothiophene
CID 85763511

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3,4-diethylcyclopentyl]sulfanylbenzene?
The IUPAC name of [(3S,4R)-3,4-diethylcyclopentyl]sulfanylbenzene (CID 134454735) is [(3S,4R)-3,4-diethylcyclopentyl]sulfanylbenzene.
What is the SMILES notation for [(3S,4R)-3,4-diethylcyclopentyl]sulfanylbenzene?
The canonical SMILES for [(3S,4R)-3,4-diethylcyclopentyl]sulfanylbenzene is CC[C@@H]1CC(Sc2ccccc2)C[C@@H]1CC.
What is the InChIKey of [(3S,4R)-3,4-diethylcyclopentyl]sulfanylbenzene?
The InChIKey is KRFRQKRPCQSHJH-NNQSOWQGSA-N. The full InChI is InChI=1S/C15H22S/c1-3-12-10-15(11-13(12)4-2)16-14-8-6-5-7-9-14/h5-9,12-13,15H,3-4,10-11H2,1-2H3/t12-,13+,15?.
What are the key properties of [(3S,4R)-3,4-diethylcyclopentyl]sulfanylbenzene?
[(3S,4R)-3,4-diethylcyclopentyl]sulfanylbenzene has a molecular weight of 234.41 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3,4-diethylcyclopentyl]sulfanylbenzene is sourced from PubChem (CID 134454735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).