5-chloro-2-methylcyclohexa-2,4-diene-1-thiol

C7H9ClS — CID 89259135

IUPAC5-chloro-2-methylcyclohexa-2,4-diene-1-thiol
SMILESCC1=CC=C(Cl)CC1S
InChIInChI=1S/C7H9ClS/c1-5-2-3-6(8)4-7(5)9/h2-3,7,9H,4H2,1H3
InChIKeyMKBZLZTUBWMSKS-UHFFFAOYSA-N
MW160.67 g/mol
LogP2.76
Rot. Bonds

About 5-chloro-2-methylcyclohexa-2,4-diene-1-thiol

5-chloro-2-methylcyclohexa-2,4-diene-1-thiol (PubChem CID 89259135) has the molecular formula C7H9ClS and a molecular weight of 160.67 g/mol. Its IUPAC name is 5-chloro-2-methylcyclohexa-2,4-diene-1-thiol.

Molecular Properties

Compound Name5-chloro-2-methylcyclohexa-2,4-diene-1-thiol
PubChem CID89259135
Molecular FormulaC7H9ClS
Molecular Weight160.67 g/mol
Exact Mass160.01
IUPAC Name5-chloro-2-methylcyclohexa-2,4-diene-1-thiol
SMILESCC1=CC=C(Cl)CC1S
InChIInChI=1S/C7H9ClS/c1-5-2-3-6(8)4-7(5)9/h2-3,7,9H,4H2,1H3
InChIKeyMKBZLZTUBWMSKS-UHFFFAOYSA-N
XLogP2.76
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.67
LogP ≤ 52.76
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 5-chloro-2-methylcyclohexa-2,4-diene-1-thiol?
The IUPAC name of 5-chloro-2-methylcyclohexa-2,4-diene-1-thiol (CID 89259135) is 5-chloro-2-methylcyclohexa-2,4-diene-1-thiol.
What is the SMILES notation for 5-chloro-2-methylcyclohexa-2,4-diene-1-thiol?
The canonical SMILES for 5-chloro-2-methylcyclohexa-2,4-diene-1-thiol is CC1=CC=C(Cl)CC1S.
What is the InChIKey of 5-chloro-2-methylcyclohexa-2,4-diene-1-thiol?
The InChIKey is MKBZLZTUBWMSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClS/c1-5-2-3-6(8)4-7(5)9/h2-3,7,9H,4H2,1H3.
What are the key properties of 5-chloro-2-methylcyclohexa-2,4-diene-1-thiol?
5-chloro-2-methylcyclohexa-2,4-diene-1-thiol has a molecular weight of 160.67 g/mol, XLogP of 2.76, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methylcyclohexa-2,4-diene-1-thiol is sourced from PubChem (CID 89259135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).