2-cyclopenta-1,4-dien-1-ylpropane-2-thiol

C8H12S — CID 174414235

IUPAC2-cyclopenta-1,4-dien-1-ylpropane-2-thiol
SMILESCC(C)(S)C1=CCC=C1
InChIInChI=1S/C8H12S/c1-8(2,9)7-5-3-4-6-7/h3,5-6,9H,4H2,1-2H3
InChIKeyWRKQHSPNKSUNSX-UHFFFAOYSA-N
MW140.25 g/mol
LogP2.58
Rot. Bonds1

About 2-cyclopenta-1,4-dien-1-ylpropane-2-thiol

2-cyclopenta-1,4-dien-1-ylpropane-2-thiol (PubChem CID 174414235) has the molecular formula C8H12S and a molecular weight of 140.25 g/mol. Its IUPAC name is 2-cyclopenta-1,4-dien-1-ylpropane-2-thiol.

Molecular Properties

Compound Name2-cyclopenta-1,4-dien-1-ylpropane-2-thiol
PubChem CID174414235
Molecular FormulaC8H12S
Molecular Weight140.25 g/mol
Exact Mass140.07
IUPAC Name2-cyclopenta-1,4-dien-1-ylpropane-2-thiol
SMILESCC(C)(S)C1=CCC=C1
InChIInChI=1S/C8H12S/c1-8(2,9)7-5-3-4-6-7/h3,5-6,9H,4H2,1-2H3
InChIKeyWRKQHSPNKSUNSX-UHFFFAOYSA-N
XLogP2.58
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.25
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3,3-di(cyclopenta-1,4-dien-1-yl)butan-1-ol
CID 87993482
9-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene
CID 137147855
(3-cyclopenta-1,4-dien-1-yl-3-methyl-2-silyloxybutan-2-yl)-dimethylsilane
CID 173207972
5-cyclopenta-1,4-dien-1-yl-5-methylhexan-3-one
CID 101438715
1-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-3-methylbenzene
CID 142667155
carbanide;cyclohexyl(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)phosphane;titanium(3+)
CID 21052043
(1-cyclopenta-1,4-dien-1-yl-1-phenylpropyl)benzene
CID 87377152
2-(3-ethylhex-5-en-3-yl)cyclopenta-1,3-diene
CID 137052048
2-(3-cyclopenta-1,4-dien-1-yl-2,2-dimethylpropyl)cyclopenta-1,3-diene
CID 87447368
2-(2-cyclopenta-1,4-dien-1-ylbutan-2-yl)thiophene
CID 139240478
1-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-2-ethylsulfanylbenzene
CID 87976759
6-(2-cyclopenta-1,4-dien-1-ylpropan-2-yl)-6-ethoxy-1,3-dimethylcyclohexa-1,3-diene
CID 22555355

Frequently Asked Questions

What is the IUPAC name of 2-cyclopenta-1,4-dien-1-ylpropane-2-thiol?
The IUPAC name of 2-cyclopenta-1,4-dien-1-ylpropane-2-thiol (CID 174414235) is 2-cyclopenta-1,4-dien-1-ylpropane-2-thiol.
What is the SMILES notation for 2-cyclopenta-1,4-dien-1-ylpropane-2-thiol?
The canonical SMILES for 2-cyclopenta-1,4-dien-1-ylpropane-2-thiol is CC(C)(S)C1=CCC=C1.
What is the InChIKey of 2-cyclopenta-1,4-dien-1-ylpropane-2-thiol?
The InChIKey is WRKQHSPNKSUNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12S/c1-8(2,9)7-5-3-4-6-7/h3,5-6,9H,4H2,1-2H3.
What are the key properties of 2-cyclopenta-1,4-dien-1-ylpropane-2-thiol?
2-cyclopenta-1,4-dien-1-ylpropane-2-thiol has a molecular weight of 140.25 g/mol, XLogP of 2.58, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopenta-1,4-dien-1-ylpropane-2-thiol is sourced from PubChem (CID 174414235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).