1-(2,3-dichlorophenyl)propane-2-thiol

C9H10Cl2S — CID 169111936

IUPAC1-(2,3-dichlorophenyl)propane-2-thiol
SMILESCC(S)Cc1cccc(Cl)c1Cl
InChIInChI=1S/C9H10Cl2S/c1-6(12)5-7-3-2-4-8(10)9(7)11/h2-4,6,12H,5H2,1H3
InChIKeyFLUNGDLRCXBTJB-UHFFFAOYSA-N
MW221.15 g/mol
LogP3.85
Rot. Bonds2

About 1-(2,3-dichlorophenyl)propane-2-thiol

1-(2,3-dichlorophenyl)propane-2-thiol (PubChem CID 169111936) has the molecular formula C9H10Cl2S and a molecular weight of 221.15 g/mol. Its IUPAC name is 1-(2,3-dichlorophenyl)propane-2-thiol.

Molecular Properties

Compound Name1-(2,3-dichlorophenyl)propane-2-thiol
PubChem CID169111936
Molecular FormulaC9H10Cl2S
Molecular Weight221.15 g/mol
Exact Mass219.99
IUPAC Name1-(2,3-dichlorophenyl)propane-2-thiol
SMILESCC(S)Cc1cccc(Cl)c1Cl
InChIInChI=1S/C9H10Cl2S/c1-6(12)5-7-3-2-4-8(10)9(7)11/h2-4,6,12H,5H2,1H3
InChIKeyFLUNGDLRCXBTJB-UHFFFAOYSA-N
XLogP3.85
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.15
LogP ≤ 53.85
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

1-(2,3-dichlorophenyl)propan-2-ol;methanol
CID 144705964
1,2-dichloro-3-[2-(1-chloroethyl)-3-methylbutyl]benzene
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4-(2,3-dichlorophenyl)-3-methylbutan-1-amine
CID 83924705
1-(2,3-dichlorophenyl)-4-methylhexan-2-ol
CID 107312463
3-[(2,3-dichlorophenyl)methyl]-N-ethylpentan-2-amine
CID 107307054
4-(2,3-dichlorophenyl)-3-fluoro-2-propan-2-ylbutan-1-amine
CID 107443749
3-bromo-4-(2,3-dichlorophenyl)butan-2-one
CID 62394098
1-(2,3-dichlorophenyl)pentan-2-amine
CID 84752925
1-(2,3-dichlorophenyl)-3-methylsulfanylpropan-2-ol
CID 107308125
[2-(2,3-dichlorophenyl)-1-(4-propan-2-ylphenyl)ethyl]hydrazine
CID 107312565
2-(aminomethyl)-4-(2,3-dichlorophenyl)-3-methylbutan-1-ol
CID 83924661
3-[(2,3-dichlorophenyl)methyl]pentan-2-one
CID 107307026

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dichlorophenyl)propane-2-thiol?
The IUPAC name of 1-(2,3-dichlorophenyl)propane-2-thiol (CID 169111936) is 1-(2,3-dichlorophenyl)propane-2-thiol.
What is the SMILES notation for 1-(2,3-dichlorophenyl)propane-2-thiol?
The canonical SMILES for 1-(2,3-dichlorophenyl)propane-2-thiol is CC(S)Cc1cccc(Cl)c1Cl.
What is the InChIKey of 1-(2,3-dichlorophenyl)propane-2-thiol?
The InChIKey is FLUNGDLRCXBTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl2S/c1-6(12)5-7-3-2-4-8(10)9(7)11/h2-4,6,12H,5H2,1H3.
What are the key properties of 1-(2,3-dichlorophenyl)propane-2-thiol?
1-(2,3-dichlorophenyl)propane-2-thiol has a molecular weight of 221.15 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dichlorophenyl)propane-2-thiol is sourced from PubChem (CID 169111936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).