1-chloro-3-(3-methylsulfanylanilino)propan-2-ol

C10H14ClNOS — CID 168600816

IUPAC1-chloro-3-(3-methylsulfanylanilino)propan-2-ol
SMILESCSc1cccc(NCC(O)CCl)c1
InChIInChI=1S/C10H14ClNOS/c1-14-10-4-2-3-8(5-10)12-7-9(13)6-11/h2-5,9,12-13H,6-7H2,1H3
InChIKeyDUBJJUBTUHFDRG-UHFFFAOYSA-N
MW231.75 g/mol
LogP2.42
Rot. Bonds5

About 1-chloro-3-(3-methylsulfanylanilino)propan-2-ol

1-chloro-3-(3-methylsulfanylanilino)propan-2-ol (PubChem CID 168600816) has the molecular formula C10H14ClNOS and a molecular weight of 231.75 g/mol. Its IUPAC name is 1-chloro-3-(3-methylsulfanylanilino)propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-(3-methylsulfanylanilino)propan-2-ol
PubChem CID168600816
Molecular FormulaC10H14ClNOS
Molecular Weight231.75 g/mol
Exact Mass231.05
IUPAC Name1-chloro-3-(3-methylsulfanylanilino)propan-2-ol
SMILESCSc1cccc(NCC(O)CCl)c1
InChIInChI=1S/C10H14ClNOS/c1-14-10-4-2-3-8(5-10)12-7-9(13)6-11/h2-5,9,12-13H,6-7H2,1H3
InChIKeyDUBJJUBTUHFDRG-UHFFFAOYSA-N
XLogP2.42
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.75
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methylsulfanylanilino)propane-1,2-diol
CID 76891537
1-methoxy-3-(3-methylsulfanylanilino)propan-2-ol
CID 63928358
N-(2-ethylbutyl)-3-methylsulfanylaniline
CID 29289769
1-(2-chlorophenyl)-2-(3-methylsulfanylanilino)ethanol
CID 60898393
1-(furan-2-yl)-2-(3-methylsulfanylanilino)ethanol
CID 55025056
1-chloro-3-(3-iodoanilino)propan-2-ol
CID 168641034
1-chloro-3-[3-(hydroxymethyl)anilino]propan-2-ol
CID 168636282
N-[3-[(3-chloro-2-hydroxypropyl)amino]phenyl]methanesulfonamide
CID 168636645
1-chloro-3-(3-ethoxyanilino)propan-2-ol
CID 168636629
1-chloro-3-(3-ethynylanilino)propan-2-ol
CID 168636271
1-chloro-3-[3-(4-chlorophenyl)anilino]propan-2-ol
CID 168637298
N-[(E)-3-chloro-2-methylprop-2-enyl]-3-methylsulfanylaniline
CID 106437281

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(3-methylsulfanylanilino)propan-2-ol?
The IUPAC name of 1-chloro-3-(3-methylsulfanylanilino)propan-2-ol (CID 168600816) is 1-chloro-3-(3-methylsulfanylanilino)propan-2-ol.
What is the SMILES notation for 1-chloro-3-(3-methylsulfanylanilino)propan-2-ol?
The canonical SMILES for 1-chloro-3-(3-methylsulfanylanilino)propan-2-ol is CSc1cccc(NCC(O)CCl)c1.
What is the InChIKey of 1-chloro-3-(3-methylsulfanylanilino)propan-2-ol?
The InChIKey is DUBJJUBTUHFDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClNOS/c1-14-10-4-2-3-8(5-10)12-7-9(13)6-11/h2-5,9,12-13H,6-7H2,1H3.
What are the key properties of 1-chloro-3-(3-methylsulfanylanilino)propan-2-ol?
1-chloro-3-(3-methylsulfanylanilino)propan-2-ol has a molecular weight of 231.75 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(3-methylsulfanylanilino)propan-2-ol is sourced from PubChem (CID 168600816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).