1-chloro-3-(4-nitro-2-sulfanylanilino)propan-2-ol

C9H11ClN2O3S — CID 168639913

IUPAC1-chloro-3-(4-nitro-2-sulfanylanilino)propan-2-ol
SMILESO=[N+]([O-])c1ccc(NCC(O)CCl)c(S)c1
InChIInChI=1S/C9H11ClN2O3S/c10-4-7(13)5-11-8-2-1-6(12(14)15)3-9(8)16/h1-3,7,11,13,16H,4-5H2
InChIKeyWYSDYTVBCJRHSM-UHFFFAOYSA-N
MW262.72 g/mol
LogP1.90
Rot. Bonds5

About 1-chloro-3-(4-nitro-2-sulfanylanilino)propan-2-ol

1-chloro-3-(4-nitro-2-sulfanylanilino)propan-2-ol (PubChem CID 168639913) has the molecular formula C9H11ClN2O3S and a molecular weight of 262.72 g/mol. Its IUPAC name is 1-chloro-3-(4-nitro-2-sulfanylanilino)propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-(4-nitro-2-sulfanylanilino)propan-2-ol
PubChem CID168639913
Molecular FormulaC9H11ClN2O3S
Molecular Weight262.72 g/mol
Exact Mass262.02
IUPAC Name1-chloro-3-(4-nitro-2-sulfanylanilino)propan-2-ol
SMILESO=[N+]([O-])c1ccc(NCC(O)CCl)c(S)c1
InChIInChI=1S/C9H11ClN2O3S/c10-4-7(13)5-11-8-2-1-6(12(14)15)3-9(8)16/h1-3,7,11,13,16H,4-5H2
InChIKeyWYSDYTVBCJRHSM-UHFFFAOYSA-N
XLogP1.90
TPSA75.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.72
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-tert-butyl-5-nitroanilino)-3-chloropropan-2-ol
CID 168640354
(2S)-1-amino-3-(2-chloro-4-nitroanilino)propan-2-ol
CID 7104383
1-chloro-3-(4,5-difluoro-2-nitroanilino)propan-2-ol
CID 168640845
1-(4-tert-butyl-2-nitroanilino)-3-chloropropan-2-ol
CID 168601365
2-(2,3-dihydroxypropylamino)-5-nitrobenzoic acid
CID 114093647
1-(2-amino-4-nitroanilino)-4-methylpentan-2-ol
CID 107151044
1-(2-chloro-4-nitroanilino)-3-[2,6-dinitro-4-(trifluoromethyl)anilino]propan-2-ol
CID 3119339
(4-nitro-2-sulfanylphenyl)thiourea
CID 169359136
2-(2-chloro-4-nitroanilino)-1-cyclopropylethanol
CID 55218910
1-chloro-3-[5-fluoro-2-nitro-4-(trifluoromethyl)anilino]propan-2-ol
CID 168638021
1,1,1-trifluoro-3-(2-iodo-4-nitroanilino)propan-2-ol
CID 114093681
2-[(2-hydroxy-3-phenylpropyl)amino]-5-nitrobenzenesulfonamide
CID 133300989

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(4-nitro-2-sulfanylanilino)propan-2-ol?
The IUPAC name of 1-chloro-3-(4-nitro-2-sulfanylanilino)propan-2-ol (CID 168639913) is 1-chloro-3-(4-nitro-2-sulfanylanilino)propan-2-ol.
What is the SMILES notation for 1-chloro-3-(4-nitro-2-sulfanylanilino)propan-2-ol?
The canonical SMILES for 1-chloro-3-(4-nitro-2-sulfanylanilino)propan-2-ol is O=[N+]([O-])c1ccc(NCC(O)CCl)c(S)c1.
What is the InChIKey of 1-chloro-3-(4-nitro-2-sulfanylanilino)propan-2-ol?
The InChIKey is WYSDYTVBCJRHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O3S/c10-4-7(13)5-11-8-2-1-6(12(14)15)3-9(8)16/h1-3,7,11,13,16H,4-5H2.
What are the key properties of 1-chloro-3-(4-nitro-2-sulfanylanilino)propan-2-ol?
1-chloro-3-(4-nitro-2-sulfanylanilino)propan-2-ol has a molecular weight of 262.72 g/mol, XLogP of 1.90, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(4-nitro-2-sulfanylanilino)propan-2-ol is sourced from PubChem (CID 168639913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).