[3-[1-(4-methylcyclopenta-1,3-dien-1-yl)ethenyl]cyclopenta-1,4-dien-1-yl]methanethiol

C14H16S — CID 166805601

IUPAC[3-[1-(4-methylcyclopenta-1,3-dien-1-yl)ethenyl]cyclopenta-1,4-dien-1-yl]methanethiol
SMILESC=C(C1=CC=C(C)C1)C1C=CC(CS)=C1
InChIInChI=1S/C14H16S/c1-10-3-5-13(7-10)11(2)14-6-4-12(8-14)9-15/h3-6,8,14-15H,2,7,9H2,1H3
InChIKeyGAMWEAHHDHSLKF-UHFFFAOYSA-N
MW216.35 g/mol
LogP3.86
Rot. Bonds3

About [3-[1-(4-methylcyclopenta-1,3-dien-1-yl)ethenyl]cyclopenta-1,4-dien-1-yl]methanethiol

[3-[1-(4-methylcyclopenta-1,3-dien-1-yl)ethenyl]cyclopenta-1,4-dien-1-yl]methanethiol (PubChem CID 166805601) has the molecular formula C14H16S and a molecular weight of 216.35 g/mol. Its IUPAC name is [3-[1-(4-methylcyclopenta-1,3-dien-1-yl)ethenyl]cyclopenta-1,4-dien-1-yl]methanethiol.

Molecular Properties

Compound Name[3-[1-(4-methylcyclopenta-1,3-dien-1-yl)ethenyl]cyclopenta-1,4-dien-1-yl]methanethiol
PubChem CID166805601
Molecular FormulaC14H16S
Molecular Weight216.35 g/mol
Exact Mass216.10
IUPAC Name[3-[1-(4-methylcyclopenta-1,3-dien-1-yl)ethenyl]cyclopenta-1,4-dien-1-yl]methanethiol
SMILESC=C(C1=CC=C(C)C1)C1C=CC(CS)=C1
InChIInChI=1S/C14H16S/c1-10-3-5-13(7-10)11(2)14-6-4-12(8-14)9-15/h3-6,8,14-15H,2,7,9H2,1H3
InChIKeyGAMWEAHHDHSLKF-UHFFFAOYSA-N
XLogP3.86
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [3-[1-(4-methylcyclopenta-1,3-dien-1-yl)ethenyl]cyclopenta-1,4-dien-1-yl]methanethiol with MolForge

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Related Compounds

1-methyl-4-prop-1-en-2-ylcyclopenta-1,3-diene
CID 143480455
(1Z,6Z)-1,5,7-trimethylcycloocta-1,3,6-triene
CID 143333898
1-iodo-4-methylcyclopenta-1,3-diene
CID 146551117
4-methylcyclopenta-1,3-dien-1-ol
CID 72585144
1-methyl-4-(4-methylcyclopenta-1,3-dien-1-yl)cyclopenta-1,3-diene
CID 59165307
1-[1-(3,3-dipropylcyclobutyl)ethyl]-4-methylcyclopenta-1,3-diene
CID 123868273
4-methylcyclohexa-1,3-diene-1-carboxylic acid
CID 91174535
2-bromo-1-(4-methylcyclohexa-1,3-dien-1-yl)ethanone
CID 123526771
[4-[2-(methylamino)prop-2-enyl]cyclopenta-1,3-dien-1-yl]methanethiol
CID 170234033
1-(4-methylcyclohexa-1,3-dien-1-yl)butan-1-one
CID 143214940
(5-ethynylcyclohepta-1,3,6-trien-1-yl)methanethiol
CID 164589440
3-but-1-en-2-yl-1,4-dimethylcyclohexene
CID 143054274

Frequently Asked Questions

What is the IUPAC name of [3-[1-(4-methylcyclopenta-1,3-dien-1-yl)ethenyl]cyclopenta-1,4-dien-1-yl]methanethiol?
The IUPAC name of [3-[1-(4-methylcyclopenta-1,3-dien-1-yl)ethenyl]cyclopenta-1,4-dien-1-yl]methanethiol (CID 166805601) is [3-[1-(4-methylcyclopenta-1,3-dien-1-yl)ethenyl]cyclopenta-1,4-dien-1-yl]methanethiol.
What is the SMILES notation for [3-[1-(4-methylcyclopenta-1,3-dien-1-yl)ethenyl]cyclopenta-1,4-dien-1-yl]methanethiol?
The canonical SMILES for [3-[1-(4-methylcyclopenta-1,3-dien-1-yl)ethenyl]cyclopenta-1,4-dien-1-yl]methanethiol is C=C(C1=CC=C(C)C1)C1C=CC(CS)=C1.
What is the InChIKey of [3-[1-(4-methylcyclopenta-1,3-dien-1-yl)ethenyl]cyclopenta-1,4-dien-1-yl]methanethiol?
The InChIKey is GAMWEAHHDHSLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16S/c1-10-3-5-13(7-10)11(2)14-6-4-12(8-14)9-15/h3-6,8,14-15H,2,7,9H2,1H3.
What are the key properties of [3-[1-(4-methylcyclopenta-1,3-dien-1-yl)ethenyl]cyclopenta-1,4-dien-1-yl]methanethiol?
[3-[1-(4-methylcyclopenta-1,3-dien-1-yl)ethenyl]cyclopenta-1,4-dien-1-yl]methanethiol has a molecular weight of 216.35 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-(4-methylcyclopenta-1,3-dien-1-yl)ethenyl]cyclopenta-1,4-dien-1-yl]methanethiol is sourced from PubChem (CID 166805601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).