3-chloro-1-propan-2-ylsulfanylcyclohexa-1,3-diene

C9H13ClS — CID 89343681

IUPAC3-chloro-1-propan-2-ylsulfanylcyclohexa-1,3-diene
SMILESCC(C)SC1=CC(Cl)=CCC1
InChIInChI=1S/C9H13ClS/c1-7(2)11-9-5-3-4-8(10)6-9/h4,6-7H,3,5H2,1-2H3
InChIKeyLKUPERHHJJKFCY-UHFFFAOYSA-N
MW188.72 g/mol
LogP3.93
Rot. Bonds2

About 3-chloro-1-propan-2-ylsulfanylcyclohexa-1,3-diene

3-chloro-1-propan-2-ylsulfanylcyclohexa-1,3-diene (PubChem CID 89343681) has the molecular formula C9H13ClS and a molecular weight of 188.72 g/mol. Its IUPAC name is 3-chloro-1-propan-2-ylsulfanylcyclohexa-1,3-diene.

Molecular Properties

Compound Name3-chloro-1-propan-2-ylsulfanylcyclohexa-1,3-diene
PubChem CID89343681
Molecular FormulaC9H13ClS
Molecular Weight188.72 g/mol
Exact Mass188.04
IUPAC Name3-chloro-1-propan-2-ylsulfanylcyclohexa-1,3-diene
SMILESCC(C)SC1=CC(Cl)=CCC1
InChIInChI=1S/C9H13ClS/c1-7(2)11-9-5-3-4-8(10)6-9/h4,6-7H,3,5H2,1-2H3
InChIKeyLKUPERHHJJKFCY-UHFFFAOYSA-N
XLogP3.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
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

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Related Compounds

1-Ethylsulfanyl-4-fluorocyclohexa-1,3-diene
CID 144390204
6-propyl-3,4-dihydro-2H-thiopyran
CID 14926116
1-Chloro-4-methylsulfanylcyclohexa-1,3-diene
CID 17937115
1-Ethylsulfanylcyclohexa-1,3-diene
CID 19771183
1,6-Dichloro-6-ethylsulfanylcyclohexa-1,3-diene
CID 19905838
2-Chloro-3-methylsulfanylcyclohexa-1,3-diene
CID 20311299
1,3-Dichloro-5-ethylsulfanyl-5-methylcyclohexa-1,3-diene
CID 70956849
2-Butylsulfanylcyclohexa-1,3-diene
CID 85701643
CID 89663679
CID 89663679
2-Ethylsulfanylcyclohexa-1,3-diene
CID 90763365
2-Chloro-5-(ethylsulfanylmethyl)hepta-2,4-diene
CID 91549283
1-Chloro-5-methyl-4-propylsulfanylcyclohexa-1,3-diene
CID 123139055

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-propan-2-ylsulfanylcyclohexa-1,3-diene?
The IUPAC name of 3-chloro-1-propan-2-ylsulfanylcyclohexa-1,3-diene (CID 89343681) is 3-chloro-1-propan-2-ylsulfanylcyclohexa-1,3-diene.
What is the SMILES notation for 3-chloro-1-propan-2-ylsulfanylcyclohexa-1,3-diene?
The canonical SMILES for 3-chloro-1-propan-2-ylsulfanylcyclohexa-1,3-diene is CC(C)SC1=CC(Cl)=CCC1.
What is the InChIKey of 3-chloro-1-propan-2-ylsulfanylcyclohexa-1,3-diene?
The InChIKey is LKUPERHHJJKFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClS/c1-7(2)11-9-5-3-4-8(10)6-9/h4,6-7H,3,5H2,1-2H3.
What are the key properties of 3-chloro-1-propan-2-ylsulfanylcyclohexa-1,3-diene?
3-chloro-1-propan-2-ylsulfanylcyclohexa-1,3-diene has a molecular weight of 188.72 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-propan-2-ylsulfanylcyclohexa-1,3-diene is sourced from PubChem (CID 89343681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).