5-chloro-6-methylsulfanylcyclohexa-1,3-diene

C7H9ClS — CID 123291201

IUPAC5-chloro-6-methylsulfanylcyclohexa-1,3-diene
SMILESCSC1C=CC=CC1Cl
InChIInChI=1S/C7H9ClS/c1-9-7-5-3-2-4-6(7)8/h2-7H,1H3
InChIKeyUJHGESUYXXADLM-UHFFFAOYSA-N
MW160.67 g/mol
LogP2.45
Rot. Bonds1

About 5-chloro-6-methylsulfanylcyclohexa-1,3-diene

5-chloro-6-methylsulfanylcyclohexa-1,3-diene (PubChem CID 123291201) has the molecular formula C7H9ClS and a molecular weight of 160.67 g/mol. Its IUPAC name is 5-chloro-6-methylsulfanylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-chloro-6-methylsulfanylcyclohexa-1,3-diene
PubChem CID123291201
Molecular FormulaC7H9ClS
Molecular Weight160.67 g/mol
Exact Mass160.01
IUPAC Name5-chloro-6-methylsulfanylcyclohexa-1,3-diene
SMILESCSC1C=CC=CC1Cl
InChIInChI=1S/C7H9ClS/c1-9-7-5-3-2-4-6(7)8/h2-7H,1H3
InChIKeyUJHGESUYXXADLM-UHFFFAOYSA-N
XLogP2.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.67
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-Chloro-4-methylsulfanylcyclohexa-1,3-diene
CID 17937115
1-(1-Chloroethyl)-2-benzothiepine
CID 88747805
3-(1-Chloroethyl)-2-benzothiepine
CID 88747806
1-(1-Chloropropyl)-2-benzothiepine
CID 88748668
3-(1-Chloropropyl)-2-benzothiepine
CID 88748670
3-Chloro-1-propan-2-ylsulfanylcyclohexa-1,3-diene
CID 89343681
2-Chloroocta-4,6,7-trienyl(trimethyl)-lambda4-sulfane
CID 90723377
2-(chloromethyl)-3-methyl-4H-thiopyran
CID 90892378
5-chloro-2-[(S)-methylsulfinyl]cyclohexa-1,3-diene
CID 117877608
5-Chloro-2-cyclohexa-1,3-dien-1-ylsulfanylcyclohexa-1,3-diene
CID 118592560
2-Chloro-5-methylsulfanylcyclohexa-1,3-diene
CID 123390274
1-Chloro-4-propylsulfanylcyclohexa-1,3-diene
CID 123864545

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-methylsulfanylcyclohexa-1,3-diene?
The IUPAC name of 5-chloro-6-methylsulfanylcyclohexa-1,3-diene (CID 123291201) is 5-chloro-6-methylsulfanylcyclohexa-1,3-diene.
What is the SMILES notation for 5-chloro-6-methylsulfanylcyclohexa-1,3-diene?
The canonical SMILES for 5-chloro-6-methylsulfanylcyclohexa-1,3-diene is CSC1C=CC=CC1Cl.
What is the InChIKey of 5-chloro-6-methylsulfanylcyclohexa-1,3-diene?
The InChIKey is UJHGESUYXXADLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClS/c1-9-7-5-3-2-4-6(7)8/h2-7H,1H3.
What are the key properties of 5-chloro-6-methylsulfanylcyclohexa-1,3-diene?
5-chloro-6-methylsulfanylcyclohexa-1,3-diene has a molecular weight of 160.67 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-methylsulfanylcyclohexa-1,3-diene is sourced from PubChem (CID 123291201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).