7-chloro-2-methylsulfanylcyclohepta-1,3,5-triene

C8H9ClS — CID 143284632

IUPAC7-chloro-2-methylsulfanylcyclohepta-1,3,5-triene
SMILESCSC1=CC(Cl)C=CC=C1
InChIInChI=1S/C8H9ClS/c1-10-8-5-3-2-4-7(9)6-8/h2-7H,1H3
InChIKeyBAXIAAPFDHHZNN-UHFFFAOYSA-N
MW172.68 g/mol
LogP2.97
Rot. Bonds1

About 7-chloro-2-methylsulfanylcyclohepta-1,3,5-triene

7-chloro-2-methylsulfanylcyclohepta-1,3,5-triene (PubChem CID 143284632) has the molecular formula C8H9ClS and a molecular weight of 172.68 g/mol. Its IUPAC name is 7-chloro-2-methylsulfanylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name7-chloro-2-methylsulfanylcyclohepta-1,3,5-triene
PubChem CID143284632
Molecular FormulaC8H9ClS
Molecular Weight172.68 g/mol
Exact Mass172.01
IUPAC Name7-chloro-2-methylsulfanylcyclohepta-1,3,5-triene
SMILESCSC1=CC(Cl)C=CC=C1
InChIInChI=1S/C8H9ClS/c1-10-8-5-3-2-4-7(9)6-8/h2-7H,1H3
InChIKeyBAXIAAPFDHHZNN-UHFFFAOYSA-N
XLogP2.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.68
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 7-chloro-2-methylsulfanylcyclohepta-1,3,5-triene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1-Chloroethyl)-2-benzothiepine
CID 88747805
3-(1-Chloroethyl)-2-benzothiepine
CID 88747806
(Z)-2-chloro-5-methylsulfanylhex-3-ene
CID 88978651
2-Chloroocta-4,6,7-trienyl(trimethyl)-lambda4-sulfane
CID 90723377
2-Chloro-5-propylsulfanylcyclohepta-1,3,5-triene
CID 123287151
2-Methylsulfanylcyclohepta-1,3,5-triene
CID 123409658
(3E,5Z)-7-chloro-2-methyl-4-methylsulfanylhepta-1,3,5-triene
CID 134377480
(2Z,4E)-1-chloro-6-methyl-4-methylsulfanylhepta-2,4-diene
CID 134377589
1-Chloro-4-methylsulfanylcyclohepta-1,3,5-triene
CID 143094110
3-Chloro-4-methylsulfanylcyclohepta-1,3,5-triene
CID 143284598
2,4-Dichloro-3-methylsulfanylcyclohepta-1,3,5-triene
CID 143305957
(1E,3Z,5E)-1-chloro-4-methylsulfanylhepta-1,3,5-triene
CID 143309037

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-methylsulfanylcyclohepta-1,3,5-triene?
The IUPAC name of 7-chloro-2-methylsulfanylcyclohepta-1,3,5-triene (CID 143284632) is 7-chloro-2-methylsulfanylcyclohepta-1,3,5-triene.
What is the SMILES notation for 7-chloro-2-methylsulfanylcyclohepta-1,3,5-triene?
The canonical SMILES for 7-chloro-2-methylsulfanylcyclohepta-1,3,5-triene is CSC1=CC(Cl)C=CC=C1.
What is the InChIKey of 7-chloro-2-methylsulfanylcyclohepta-1,3,5-triene?
The InChIKey is BAXIAAPFDHHZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClS/c1-10-8-5-3-2-4-7(9)6-8/h2-7H,1H3.
What are the key properties of 7-chloro-2-methylsulfanylcyclohepta-1,3,5-triene?
7-chloro-2-methylsulfanylcyclohepta-1,3,5-triene has a molecular weight of 172.68 g/mol, XLogP of 2.97, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-methylsulfanylcyclohepta-1,3,5-triene is sourced from PubChem (CID 143284632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).