1-(3-amino-5-chlorophenyl)-4-sulfanylbutane-1,2-diol

C10H14ClNO2S — CID 171873787

IUPAC1-(3-amino-5-chlorophenyl)-4-sulfanylbutane-1,2-diol
SMILESNc1cc(Cl)cc(C(O)C(O)CCS)c1
InChIInChI=1S/C10H14ClNO2S/c11-7-3-6(4-8(12)5-7)10(14)9(13)1-2-15/h3-5,9-10,13-15H,1-2,12H2
InChIKeyUCFUXSIZLQMGQF-UHFFFAOYSA-N
MW247.75 g/mol
LogP1.64
Rot. Bonds4

About 1-(3-amino-5-chlorophenyl)-4-sulfanylbutane-1,2-diol

1-(3-amino-5-chlorophenyl)-4-sulfanylbutane-1,2-diol (PubChem CID 171873787) has the molecular formula C10H14ClNO2S and a molecular weight of 247.75 g/mol. Its IUPAC name is 1-(3-amino-5-chlorophenyl)-4-sulfanylbutane-1,2-diol.

Molecular Properties

Compound Name1-(3-amino-5-chlorophenyl)-4-sulfanylbutane-1,2-diol
PubChem CID171873787
Molecular FormulaC10H14ClNO2S
Molecular Weight247.75 g/mol
Exact Mass247.04
IUPAC Name1-(3-amino-5-chlorophenyl)-4-sulfanylbutane-1,2-diol
SMILESNc1cc(Cl)cc(C(O)C(O)CCS)c1
InChIInChI=1S/C10H14ClNO2S/c11-7-3-6(4-8(12)5-7)10(14)9(13)1-2-15/h3-5,9-10,13-15H,1-2,12H2
InChIKeyUCFUXSIZLQMGQF-UHFFFAOYSA-N
XLogP1.64
TPSA66.48 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.75
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-5-hydroxyphenyl)-4-sulfanylbutane-1,2-diol
CID 171873688
4-amino-1-(3-amino-5-chlorophenyl)butane-1,2-diol
CID 171880952
1-(4-amino-3,5-dimethylphenyl)-4-sulfanylbutane-1,2-diol
CID 171874142
S-[4-(3-amino-5-chlorophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875579
1-(2-amino-5-chlorophenyl)-4-sulfanylbutane-1,2-diol
CID 171873792
1-(3-chloro-5-hydroxyphenyl)butane-1,2,4-triol
CID 171871896
1-(4-amino-2,6-difluorophenyl)-4-sulfanylbutane-1,2-diol
CID 171874173
1-(3-amino-4-hydroxyphenyl)-4-sulfanylbutane-1,2-diol
CID 171873882
1-(3-bromo-4-chlorophenyl)-4-sulfanylbutane-1,2-diol
CID 171875179
1-(4-amino-3-methylphenyl)-4-sulfanylbutane-1,2-diol
CID 171873815
1-(4-fluoro-3,5-dimethylphenyl)-4-sulfanylbutane-1,2-diol
CID 171873924
1-(5-chloro-3-fluoro-2-hydroxyphenyl)-4-sulfanylbutane-1,2-diol
CID 171874048

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-5-chlorophenyl)-4-sulfanylbutane-1,2-diol?
The IUPAC name of 1-(3-amino-5-chlorophenyl)-4-sulfanylbutane-1,2-diol (CID 171873787) is 1-(3-amino-5-chlorophenyl)-4-sulfanylbutane-1,2-diol.
What is the SMILES notation for 1-(3-amino-5-chlorophenyl)-4-sulfanylbutane-1,2-diol?
The canonical SMILES for 1-(3-amino-5-chlorophenyl)-4-sulfanylbutane-1,2-diol is Nc1cc(Cl)cc(C(O)C(O)CCS)c1.
What is the InChIKey of 1-(3-amino-5-chlorophenyl)-4-sulfanylbutane-1,2-diol?
The InChIKey is UCFUXSIZLQMGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClNO2S/c11-7-3-6(4-8(12)5-7)10(14)9(13)1-2-15/h3-5,9-10,13-15H,1-2,12H2.
What are the key properties of 1-(3-amino-5-chlorophenyl)-4-sulfanylbutane-1,2-diol?
1-(3-amino-5-chlorophenyl)-4-sulfanylbutane-1,2-diol has a molecular weight of 247.75 g/mol, XLogP of 1.64, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-5-chlorophenyl)-4-sulfanylbutane-1,2-diol is sourced from PubChem (CID 171873787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).