1-chloro-4-propylsulfanylcyclohexa-1,3-diene

C9H13ClS — CID 123864545

IUPAC1-chloro-4-propylsulfanylcyclohexa-1,3-diene
SMILESCCCSC1=CC=C(Cl)CC1
InChIInChI=1S/C9H13ClS/c1-2-7-11-9-5-3-8(10)4-6-9/h3,5H,2,4,6-7H2,1H3
InChIKeyKDCKRYLQOGJMBA-UHFFFAOYSA-N
MW188.72 g/mol
LogP3.93
Rot. Bonds3

About 1-chloro-4-propylsulfanylcyclohexa-1,3-diene

1-chloro-4-propylsulfanylcyclohexa-1,3-diene (PubChem CID 123864545) has the molecular formula C9H13ClS and a molecular weight of 188.72 g/mol. Its IUPAC name is 1-chloro-4-propylsulfanylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1-chloro-4-propylsulfanylcyclohexa-1,3-diene
PubChem CID123864545
Molecular FormulaC9H13ClS
Molecular Weight188.72 g/mol
Exact Mass188.04
IUPAC Name1-chloro-4-propylsulfanylcyclohexa-1,3-diene
SMILESCCCSC1=CC=C(Cl)CC1
InChIInChI=1S/C9H13ClS/c1-2-7-11-9-5-3-8(10)4-6-9/h3,5H,2,4,6-7H2,1H3
InChIKeyKDCKRYLQOGJMBA-UHFFFAOYSA-N
XLogP3.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.72
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-chloro-4-propylsulfanylcyclohexa-1,3-diene 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-Chloro-4-methylsulfanylcyclohexa-1,3-diene
CID 17937115
1,6-Dichloro-6-ethylsulfanylcyclohexa-1,3-diene
CID 19905838
1,3-Dichloro-5-ethylsulfanyl-5-methylcyclohexa-1,3-diene
CID 70956849
3-Chloro-1-propan-2-ylsulfanylcyclohexa-1,3-diene
CID 89343681
3-Chloro-2-ethyl-3a,7a-dihydro-1-benzothiophene
CID 117730707
1-Chloro-5-methyl-4-propylsulfanylcyclohexa-1,3-diene
CID 123139055
6-Chloro-2-propylsulfanylocta-3,5-diene
CID 123157638
2-Chloro-5-propylsulfanylcyclohepta-1,3,5-triene
CID 123287151
5-Chloro-6-methylsulfanylcyclohexa-1,3-diene
CID 123291201
1-Chloro-4-methylsulfanylcyclohexene
CID 123346680
1-Chloro-6-ethylsulfanyl-5-prop-1-enylcyclohexa-1,3-diene
CID 123381872
2-Chloro-5-methylsulfanylcyclohexa-1,3-diene
CID 123390274

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-propylsulfanylcyclohexa-1,3-diene?
The IUPAC name of 1-chloro-4-propylsulfanylcyclohexa-1,3-diene (CID 123864545) is 1-chloro-4-propylsulfanylcyclohexa-1,3-diene.
What is the SMILES notation for 1-chloro-4-propylsulfanylcyclohexa-1,3-diene?
The canonical SMILES for 1-chloro-4-propylsulfanylcyclohexa-1,3-diene is CCCSC1=CC=C(Cl)CC1.
What is the InChIKey of 1-chloro-4-propylsulfanylcyclohexa-1,3-diene?
The InChIKey is KDCKRYLQOGJMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClS/c1-2-7-11-9-5-3-8(10)4-6-9/h3,5H,2,4,6-7H2,1H3.
What are the key properties of 1-chloro-4-propylsulfanylcyclohexa-1,3-diene?
1-chloro-4-propylsulfanylcyclohexa-1,3-diene has a molecular weight of 188.72 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-propylsulfanylcyclohexa-1,3-diene is sourced from PubChem (CID 123864545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).