4-(2,3-dichlorophenyl)but-3-ene-1-thiol

C10H10Cl2S — CID 170477864

IUPAC4-(2,3-dichlorophenyl)but-3-ene-1-thiol
SMILESSCCC=Cc1cccc(Cl)c1Cl
InChIInChI=1S/C10H10Cl2S/c11-9-6-3-5-8(10(9)12)4-1-2-7-13/h1,3-6,13H,2,7H2
InChIKeyFIXRLURAGHOYQS-UHFFFAOYSA-N
MW233.16 g/mol
LogP4.33
Rot. Bonds3

About 4-(2,3-dichlorophenyl)but-3-ene-1-thiol

4-(2,3-dichlorophenyl)but-3-ene-1-thiol (PubChem CID 170477864) has the molecular formula C10H10Cl2S and a molecular weight of 233.16 g/mol. Its IUPAC name is 4-(2,3-dichlorophenyl)but-3-ene-1-thiol.

Molecular Properties

Compound Name4-(2,3-dichlorophenyl)but-3-ene-1-thiol
PubChem CID170477864
Molecular FormulaC10H10Cl2S
Molecular Weight233.16 g/mol
Exact Mass231.99
IUPAC Name4-(2,3-dichlorophenyl)but-3-ene-1-thiol
SMILESSCCC=Cc1cccc(Cl)c1Cl
InChIInChI=1S/C10H10Cl2S/c11-9-6-3-5-8(10(9)12)4-1-2-7-13/h1,3-6,13H,2,7H2
InChIKeyFIXRLURAGHOYQS-UHFFFAOYSA-N
XLogP4.33
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.16
LogP ≤ 54.33
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

4-(2-chloro-3-fluorophenyl)but-3-ene-1-thiol
CID 170477865
(E)-4-(2,3-dichlorophenyl)but-3-en-1-ol
CID 173173515
5-(2,3-dichlorophenyl)pent-4-en-1-ol
CID 91520067
1,2-dichloro-3-(3-chloroprop-1-enyl)benzene
CID 79334722
2-chloro-6-(4-sulfanylbut-1-enyl)benzoic acid
CID 170478572
1,7-bis(2,3-dichlorophenyl)hepta-1,6-dien-4-one
CID 141017477
2-(4-sulfanylbut-1-enyl)benzenethiol
CID 170477712
2-(4-sulfanylbut-1-enyl)phenol
CID 170477733
N-[3-(2,3-dichlorophenyl)prop-2-enyl]acetamide
CID 169464992
4-(3-fluoro-2-methylphenyl)but-3-ene-1-thiol
CID 170477843
4-(2-amino-3-fluorophenyl)but-3-ene-1-thiol
CID 170478004
4-[2-(bromomethyl)phenyl]but-3-ene-1-thiol
CID 170479363

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dichlorophenyl)but-3-ene-1-thiol?
The IUPAC name of 4-(2,3-dichlorophenyl)but-3-ene-1-thiol (CID 170477864) is 4-(2,3-dichlorophenyl)but-3-ene-1-thiol.
What is the SMILES notation for 4-(2,3-dichlorophenyl)but-3-ene-1-thiol?
The canonical SMILES for 4-(2,3-dichlorophenyl)but-3-ene-1-thiol is SCCC=Cc1cccc(Cl)c1Cl.
What is the InChIKey of 4-(2,3-dichlorophenyl)but-3-ene-1-thiol?
The InChIKey is FIXRLURAGHOYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl2S/c11-9-6-3-5-8(10(9)12)4-1-2-7-13/h1,3-6,13H,2,7H2.
What are the key properties of 4-(2,3-dichlorophenyl)but-3-ene-1-thiol?
4-(2,3-dichlorophenyl)but-3-ene-1-thiol has a molecular weight of 233.16 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dichlorophenyl)but-3-ene-1-thiol is sourced from PubChem (CID 170477864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).