4-methylcyclohepta-1,3-diene-1-thiol

C8H12S — CID 130240068

IUPAC4-methylcyclohepta-1,3-diene-1-thiol
SMILESCC1=CC=C(S)CCC1
InChIInChI=1S/C8H12S/c1-7-3-2-4-8(9)6-5-7/h5-6,9H,2-4H2,1H3
InChIKeyPSAOBXKHAKMRRT-UHFFFAOYSA-N
MW140.25 g/mol
LogP2.93
Rot. Bonds

About 4-methylcyclohepta-1,3-diene-1-thiol

4-methylcyclohepta-1,3-diene-1-thiol (PubChem CID 130240068) has the molecular formula C8H12S and a molecular weight of 140.25 g/mol. Its IUPAC name is 4-methylcyclohepta-1,3-diene-1-thiol.

Molecular Properties

Compound Name4-methylcyclohepta-1,3-diene-1-thiol
PubChem CID130240068
Molecular FormulaC8H12S
Molecular Weight140.25 g/mol
Exact Mass140.07
IUPAC Name4-methylcyclohepta-1,3-diene-1-thiol
SMILESCC1=CC=C(S)CCC1
InChIInChI=1S/C8H12S/c1-7-3-2-4-8(9)6-5-7/h5-6,9H,2-4H2,1H3
InChIKeyPSAOBXKHAKMRRT-UHFFFAOYSA-N
XLogP2.93
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.25
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylcyclohepta-1,3-diene-1-thiol?
The IUPAC name of 4-methylcyclohepta-1,3-diene-1-thiol (CID 130240068) is 4-methylcyclohepta-1,3-diene-1-thiol.
What is the SMILES notation for 4-methylcyclohepta-1,3-diene-1-thiol?
The canonical SMILES for 4-methylcyclohepta-1,3-diene-1-thiol is CC1=CC=C(S)CCC1.
What is the InChIKey of 4-methylcyclohepta-1,3-diene-1-thiol?
The InChIKey is PSAOBXKHAKMRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12S/c1-7-3-2-4-8(9)6-5-7/h5-6,9H,2-4H2,1H3.
What are the key properties of 4-methylcyclohepta-1,3-diene-1-thiol?
4-methylcyclohepta-1,3-diene-1-thiol has a molecular weight of 140.25 g/mol, XLogP of 2.93, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylcyclohepta-1,3-diene-1-thiol is sourced from PubChem (CID 130240068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).