3-(2-amino-6-chlorophenyl)sulfanylpropane-1,2-diol

C9H12ClNO2S — CID 79681822

IUPAC3-(2-amino-6-chlorophenyl)sulfanylpropane-1,2-diol
SMILESNc1cccc(Cl)c1SCC(O)CO
InChIInChI=1S/C9H12ClNO2S/c10-7-2-1-3-8(11)9(7)14-5-6(13)4-12/h1-3,6,12-13H,4-5,11H2
InChIKeyZOJSQBLMGMXFPY-UHFFFAOYSA-N
MW233.72 g/mol
LogP1.37
Rot. Bonds4

About 3-(2-amino-6-chlorophenyl)sulfanylpropane-1,2-diol

3-(2-amino-6-chlorophenyl)sulfanylpropane-1,2-diol (PubChem CID 79681822) has the molecular formula C9H12ClNO2S and a molecular weight of 233.72 g/mol. Its IUPAC name is 3-(2-amino-6-chlorophenyl)sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name3-(2-amino-6-chlorophenyl)sulfanylpropane-1,2-diol
PubChem CID79681822
Molecular FormulaC9H12ClNO2S
Molecular Weight233.72 g/mol
Exact Mass233.03
IUPAC Name3-(2-amino-6-chlorophenyl)sulfanylpropane-1,2-diol
SMILESNc1cccc(Cl)c1SCC(O)CO
InChIInChI=1S/C9H12ClNO2S/c10-7-2-1-3-8(11)9(7)14-5-6(13)4-12/h1-3,6,12-13H,4-5,11H2
InChIKeyZOJSQBLMGMXFPY-UHFFFAOYSA-N
XLogP1.37
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.72
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chlorophenyl)sulfanylpropane-1,2-diol
CID 78912037
methyl 3-amino-2-(2,3-dihydroxypropylsulfanyl)benzoate
CID 112580224
2-[(2-amino-6-chlorophenyl)sulfanylmethyl]-3,3,3-trifluoropropanenitrile
CID 103371129
2-(2-amino-6-chlorophenyl)sulfanylacetic acid
CID 61318232
2-(2-bromoprop-2-enylsulfanyl)-3-chloroaniline
CID 60872440
3-(2-amino-6-chlorophenyl)sulfanyl-2-phenylpropanehydrazide
CID 64558643
3-chloro-2-(pyrimidin-2-ylmethylsulfanyl)aniline
CID 62699384
3-(5-amino-2-chlorophenyl)sulfanylpropane-1,2-diol
CID 82849493
3-chloro-2-(pyridin-2-ylmethylsulfanyl)aniline
CID 43304905
4-[(2-amino-6-chlorophenyl)sulfanylmethyl]benzoic acid
CID 61318430
2-(2-amino-6-chlorophenyl)sulfanyl-N-prop-2-ynylacetamide
CID 43304981
2-[(3-bromophenyl)methylsulfanyl]-3-chloroaniline
CID 43304978

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-6-chlorophenyl)sulfanylpropane-1,2-diol?
The IUPAC name of 3-(2-amino-6-chlorophenyl)sulfanylpropane-1,2-diol (CID 79681822) is 3-(2-amino-6-chlorophenyl)sulfanylpropane-1,2-diol.
What is the SMILES notation for 3-(2-amino-6-chlorophenyl)sulfanylpropane-1,2-diol?
The canonical SMILES for 3-(2-amino-6-chlorophenyl)sulfanylpropane-1,2-diol is Nc1cccc(Cl)c1SCC(O)CO.
What is the InChIKey of 3-(2-amino-6-chlorophenyl)sulfanylpropane-1,2-diol?
The InChIKey is ZOJSQBLMGMXFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNO2S/c10-7-2-1-3-8(11)9(7)14-5-6(13)4-12/h1-3,6,12-13H,4-5,11H2.
What are the key properties of 3-(2-amino-6-chlorophenyl)sulfanylpropane-1,2-diol?
3-(2-amino-6-chlorophenyl)sulfanylpropane-1,2-diol has a molecular weight of 233.72 g/mol, XLogP of 1.37, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-6-chlorophenyl)sulfanylpropane-1,2-diol is sourced from PubChem (CID 79681822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).