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

C7H9ClS — CID 141163660

IUPAC4-chloro-5-methylcyclohexa-2,4-diene-1-thiol
SMILESCC1=C(Cl)C=CC(S)C1
InChIInChI=1S/C7H9ClS/c1-5-4-6(9)2-3-7(5)8/h2-3,6,9H,4H2,1H3
InChIKeyLPDZOTFPAJVBCJ-UHFFFAOYSA-N
MW160.67 g/mol
LogP2.76
Rot. Bonds

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

4-chloro-5-methylcyclohexa-2,4-diene-1-thiol (PubChem CID 141163660) has the molecular formula C7H9ClS and a molecular weight of 160.67 g/mol. Its IUPAC name is 4-chloro-5-methylcyclohexa-2,4-diene-1-thiol.

Molecular Properties

Compound Name4-chloro-5-methylcyclohexa-2,4-diene-1-thiol
PubChem CID141163660
Molecular FormulaC7H9ClS
Molecular Weight160.67 g/mol
Exact Mass160.01
IUPAC Name4-chloro-5-methylcyclohexa-2,4-diene-1-thiol
SMILESCC1=C(Cl)C=CC(S)C1
InChIInChI=1S/C7H9ClS/c1-5-4-6(9)2-3-7(5)8/h2-3,6,9H,4H2,1H3
InChIKeyLPDZOTFPAJVBCJ-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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Related Compounds

(5R)-2-chloro-1,5-dimethylcyclohexa-1,3-diene
CID 130391076
2-chloro-5-methyl-1-nitrocyclohexa-1,3-diene
CID 163618313
1,4,7-trichloro-3-methylcyclohepta-1,3,5-triene
CID 142944405
(4S)-cyclohexa-1,5-diene-1,4-dithiol
CID 88566638
4-ethylcyclohexa-2,4-diene-1-thiol
CID 130239972
4-chloro-5-(trifluoromethyl)cyclohepta-2,4,6-triene-1-thiol
CID 143610174
2-chloro-1,6-dimethyl-5-methylsulfanylcycloocta-1,3,5-triene
CID 123327872
1,2-dichloro-5-phenylcyclohexa-1,3-diene
CID 175741102
4-sulfanylcyclohepta-2,6-diene-1-thione
CID 123410312
1-chloro-4,7-dimethylcyclohepta-1,3,5-triene
CID 123998921
2-methoxy-4-sulfanylcyclopent-2-en-1-one
CID 18736371
2,6-dichloro-4-methylcyclohexa-1,3-dien-1-amine
CID 163675526

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-methylcyclohexa-2,4-diene-1-thiol?
The IUPAC name of 4-chloro-5-methylcyclohexa-2,4-diene-1-thiol (CID 141163660) is 4-chloro-5-methylcyclohexa-2,4-diene-1-thiol.
What is the SMILES notation for 4-chloro-5-methylcyclohexa-2,4-diene-1-thiol?
The canonical SMILES for 4-chloro-5-methylcyclohexa-2,4-diene-1-thiol is CC1=C(Cl)C=CC(S)C1.
What is the InChIKey of 4-chloro-5-methylcyclohexa-2,4-diene-1-thiol?
The InChIKey is LPDZOTFPAJVBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClS/c1-5-4-6(9)2-3-7(5)8/h2-3,6,9H,4H2,1H3.
What are the key properties of 4-chloro-5-methylcyclohexa-2,4-diene-1-thiol?
4-chloro-5-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 4-chloro-5-methylcyclohexa-2,4-diene-1-thiol is sourced from PubChem (CID 141163660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).