1-chloro-3-(2-nitrophenyl)sulfanylpropan-2-ol

C9H10ClNO3S — CID 112560951

IUPAC1-chloro-3-(2-nitrophenyl)sulfanylpropan-2-ol
SMILESO=[N+]([O-])c1ccccc1SCC(O)CCl
InChIInChI=1S/C9H10ClNO3S/c10-5-7(12)6-15-9-4-2-1-3-8(9)11(13)14/h1-4,7,12H,5-6H2
InChIKeyUFPMURDLXAVRMR-UHFFFAOYSA-N
MW247.70 g/mol
LogP2.29
Rot. Bonds5

About 1-chloro-3-(2-nitrophenyl)sulfanylpropan-2-ol

1-chloro-3-(2-nitrophenyl)sulfanylpropan-2-ol (PubChem CID 112560951) has the molecular formula C9H10ClNO3S and a molecular weight of 247.70 g/mol. Its IUPAC name is 1-chloro-3-(2-nitrophenyl)sulfanylpropan-2-ol.

Molecular Properties

Compound Name1-chloro-3-(2-nitrophenyl)sulfanylpropan-2-ol
PubChem CID112560951
Molecular FormulaC9H10ClNO3S
Molecular Weight247.70 g/mol
Exact Mass247.01
IUPAC Name1-chloro-3-(2-nitrophenyl)sulfanylpropan-2-ol
SMILESO=[N+]([O-])c1ccccc1SCC(O)CCl
InChIInChI=1S/C9H10ClNO3S/c10-5-7(12)6-15-9-4-2-1-3-8(9)11(13)14/h1-4,7,12H,5-6H2
InChIKeyUFPMURDLXAVRMR-UHFFFAOYSA-N
XLogP2.29
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.70
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(tert-butylamino)-3-(2-nitrophenyl)sulfanylpropan-2-ol
CID 115476311
ethane;(3R)-3-methyl-4-(2-nitrophenyl)sulfanylbutan-2-one
CID 91585460
(2S)-2-amino-3-(2-nitrophenyl)sulfanylpropanoic acid
CID 13375100
1-(2-nitrophenyl)sulfanylpropan-2-one
CID 822986
3,3-dimethyl-1-(2-nitrophenyl)sulfanylbutan-2-amine
CID 64609514
1-butylsulfanyl-2-nitrobenzene
CID 12646349
(2S)-1-chloro-3-[(2-nitrophenyl)methylideneamino]propan-2-ol
CID 71542469
1-(2-nitrophenyl)sulfanyl-N-propylpropan-2-amine
CID 64610735
1-tert-butylsulfanyl-2-nitrobenzene
CID 15655967
N-ethyl-3,3-dimethyl-1-(2-nitrophenyl)sulfanylbutan-2-amine
CID 64611977
5-(2-nitrophenyl)sulfanylpentanoic acid
CID 43439334
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-nitrophenyl)sulfanylpropanoic acid
CID 10947853

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(2-nitrophenyl)sulfanylpropan-2-ol?
The IUPAC name of 1-chloro-3-(2-nitrophenyl)sulfanylpropan-2-ol (CID 112560951) is 1-chloro-3-(2-nitrophenyl)sulfanylpropan-2-ol.
What is the SMILES notation for 1-chloro-3-(2-nitrophenyl)sulfanylpropan-2-ol?
The canonical SMILES for 1-chloro-3-(2-nitrophenyl)sulfanylpropan-2-ol is O=[N+]([O-])c1ccccc1SCC(O)CCl.
What is the InChIKey of 1-chloro-3-(2-nitrophenyl)sulfanylpropan-2-ol?
The InChIKey is UFPMURDLXAVRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO3S/c10-5-7(12)6-15-9-4-2-1-3-8(9)11(13)14/h1-4,7,12H,5-6H2.
What are the key properties of 1-chloro-3-(2-nitrophenyl)sulfanylpropan-2-ol?
1-chloro-3-(2-nitrophenyl)sulfanylpropan-2-ol has a molecular weight of 247.70 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(2-nitrophenyl)sulfanylpropan-2-ol is sourced from PubChem (CID 112560951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).