1-(2-chloro-5-nitrophenyl)-4-sulfanylbutane-1,2-diol

C10H12ClNO4S — CID 171874529

IUPAC1-(2-chloro-5-nitrophenyl)-4-sulfanylbutane-1,2-diol
SMILESO=[N+]([O-])c1ccc(Cl)c(C(O)C(O)CCS)c1
InChIInChI=1S/C10H12ClNO4S/c11-8-2-1-6(12(15)16)5-7(8)10(14)9(13)3-4-17/h1-2,5,9-10,13-14,17H,3-4H2
InChIKeyMVTVKOZRTNPNEM-UHFFFAOYSA-N
MW277.73 g/mol
LogP1.96
Rot. Bonds5

About 1-(2-chloro-5-nitrophenyl)-4-sulfanylbutane-1,2-diol

1-(2-chloro-5-nitrophenyl)-4-sulfanylbutane-1,2-diol (PubChem CID 171874529) has the molecular formula C10H12ClNO4S and a molecular weight of 277.73 g/mol. Its IUPAC name is 1-(2-chloro-5-nitrophenyl)-4-sulfanylbutane-1,2-diol.

Molecular Properties

Compound Name1-(2-chloro-5-nitrophenyl)-4-sulfanylbutane-1,2-diol
PubChem CID171874529
Molecular FormulaC10H12ClNO4S
Molecular Weight277.73 g/mol
Exact Mass277.02
IUPAC Name1-(2-chloro-5-nitrophenyl)-4-sulfanylbutane-1,2-diol
SMILESO=[N+]([O-])c1ccc(Cl)c(C(O)C(O)CCS)c1
InChIInChI=1S/C10H12ClNO4S/c11-8-2-1-6(12(15)16)5-7(8)10(14)9(13)3-4-17/h1-2,5,9-10,13-14,17H,3-4H2
InChIKeyMVTVKOZRTNPNEM-UHFFFAOYSA-N
XLogP1.96
TPSA83.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.73
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-hydroxy-5-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171874590
1-(2-fluoro-5-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171874531
N-[4-(2-chloro-5-nitrophenyl)-3,4-dihydroxybutyl]acetamide
CID 171883486
1-(4-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171874192
1-(2-amino-5-nitrophenyl)butane-1,2,4-triol
CID 171872682
4-chloro-3-(1,2-dihydroxy-4-sulfanylbutyl)benzonitrile
CID 171874110
4-amino-1-(2-amino-5-nitrophenyl)butane-1,2-diol
CID 171881639
1-(5-nitro-2H-indazol-3-yl)-4-sulfanylbutane-1,2-diol
CID 171874935
4-chloro-1-(2-methyl-5-nitrophenyl)butane-1,2-diol
CID 171894274
(2S)-2-(2-chloro-5-nitrophenyl)-2-hydroxyacetic acid
CID 131292262
1-chloro-4-nitro-2-propan-2-ylbenzene
CID 21051004
1-(5-nitro-2-pyridinyl)-4-sulfanylbutane-1,2-diol
CID 171874083

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-nitrophenyl)-4-sulfanylbutane-1,2-diol?
The IUPAC name of 1-(2-chloro-5-nitrophenyl)-4-sulfanylbutane-1,2-diol (CID 171874529) is 1-(2-chloro-5-nitrophenyl)-4-sulfanylbutane-1,2-diol.
What is the SMILES notation for 1-(2-chloro-5-nitrophenyl)-4-sulfanylbutane-1,2-diol?
The canonical SMILES for 1-(2-chloro-5-nitrophenyl)-4-sulfanylbutane-1,2-diol is O=[N+]([O-])c1ccc(Cl)c(C(O)C(O)CCS)c1.
What is the InChIKey of 1-(2-chloro-5-nitrophenyl)-4-sulfanylbutane-1,2-diol?
The InChIKey is MVTVKOZRTNPNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO4S/c11-8-2-1-6(12(15)16)5-7(8)10(14)9(13)3-4-17/h1-2,5,9-10,13-14,17H,3-4H2.
What are the key properties of 1-(2-chloro-5-nitrophenyl)-4-sulfanylbutane-1,2-diol?
1-(2-chloro-5-nitrophenyl)-4-sulfanylbutane-1,2-diol has a molecular weight of 277.73 g/mol, XLogP of 1.96, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-nitrophenyl)-4-sulfanylbutane-1,2-diol is sourced from PubChem (CID 171874529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).