3-methylcyclohexa-1,5-diene-1-thiol

C7H10S — CID 88964738

IUPAC3-methylcyclohexa-1,5-diene-1-thiol
SMILESCC1C=C(S)C=CC1
InChIInChI=1S/C7H10S/c1-6-3-2-4-7(8)5-6/h2,4-6,8H,3H2,1H3
InChIKeyKHKXEWBPZJBDKG-UHFFFAOYSA-N
MW126.22 g/mol
LogP2.40
Rot. Bonds

About 3-methylcyclohexa-1,5-diene-1-thiol

3-methylcyclohexa-1,5-diene-1-thiol (PubChem CID 88964738) has the molecular formula C7H10S and a molecular weight of 126.22 g/mol. Its IUPAC name is 3-methylcyclohexa-1,5-diene-1-thiol.

Molecular Properties

Compound Name3-methylcyclohexa-1,5-diene-1-thiol
PubChem CID88964738
Molecular FormulaC7H10S
Molecular Weight126.22 g/mol
Exact Mass126.05
IUPAC Name3-methylcyclohexa-1,5-diene-1-thiol
SMILESCC1C=C(S)C=CC1
InChIInChI=1S/C7H10S/c1-6-3-2-4-7(8)5-6/h2,4-6,8H,3H2,1H3
InChIKeyKHKXEWBPZJBDKG-UHFFFAOYSA-N
XLogP2.40
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.22
LogP ≤ 52.40
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 3-methylcyclohexa-1,5-diene-1-thiol?
The IUPAC name of 3-methylcyclohexa-1,5-diene-1-thiol (CID 88964738) is 3-methylcyclohexa-1,5-diene-1-thiol.
What is the SMILES notation for 3-methylcyclohexa-1,5-diene-1-thiol?
The canonical SMILES for 3-methylcyclohexa-1,5-diene-1-thiol is CC1C=C(S)C=CC1.
What is the InChIKey of 3-methylcyclohexa-1,5-diene-1-thiol?
The InChIKey is KHKXEWBPZJBDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10S/c1-6-3-2-4-7(8)5-6/h2,4-6,8H,3H2,1H3.
What are the key properties of 3-methylcyclohexa-1,5-diene-1-thiol?
3-methylcyclohexa-1,5-diene-1-thiol has a molecular weight of 126.22 g/mol, XLogP of 2.40, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylcyclohexa-1,5-diene-1-thiol is sourced from PubChem (CID 88964738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).