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

C10H13NO4S — CID 171874192

IUPAC1-(4-nitrophenyl)-4-sulfanylbutane-1,2-diol
SMILESO=[N+]([O-])c1ccc(C(O)C(O)CCS)cc1
InChIInChI=1S/C10H13NO4S/c12-9(5-6-16)10(13)7-1-3-8(4-2-7)11(14)15/h1-4,9-10,12-13,16H,5-6H2
InChIKeyUMLWTDKYNLEHLM-UHFFFAOYSA-N
MW243.28 g/mol
LogP1.31
Rot. Bonds5

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

1-(4-nitrophenyl)-4-sulfanylbutane-1,2-diol (PubChem CID 171874192) has the molecular formula C10H13NO4S and a molecular weight of 243.28 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-4-sulfanylbutane-1,2-diol.

Molecular Properties

Compound Name1-(4-nitrophenyl)-4-sulfanylbutane-1,2-diol
PubChem CID171874192
Molecular FormulaC10H13NO4S
Molecular Weight243.28 g/mol
Exact Mass243.06
IUPAC Name1-(4-nitrophenyl)-4-sulfanylbutane-1,2-diol
SMILESO=[N+]([O-])c1ccc(C(O)C(O)CCS)cc1
InChIInChI=1S/C10H13NO4S/c12-9(5-6-16)10(13)7-1-3-8(4-2-7)11(14)15/h1-4,9-10,12-13,16H,5-6H2
InChIKeyUMLWTDKYNLEHLM-UHFFFAOYSA-N
XLogP1.31
TPSA83.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 51.31
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-(5-nitro-2-pyridinyl)-4-sulfanylbutane-1,2-diol
CID 171874083
1-(2-hydroxy-5-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171874590
1-(2-chloro-5-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171874529
1-(2-fluoro-5-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171874531
5-(1,2-dihydroxy-4-sulfanylbutyl)-2-nitrobenzaldehyde
CID 171874800
1-[3-nitro-4-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol
CID 171875056
2-nitro-1-(4-nitrophenyl)propane-1,3-diol
CID 13468905
2,3-dihydroxy-3-(4-nitrophenyl)propanamide
CID 171868264
bis(4-nitrophenyl)methanol
CID 12768612
1-(5-nitro-2H-indazol-3-yl)-4-sulfanylbutane-1,2-diol
CID 171874935
1-(4-methoxyphenyl)-4-sulfanylbutane-1,2-diol
CID 171873723
2-amino-1-(4-nitrophenyl)propane-1,3-diol;nitric acid
CID 165362766

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-4-sulfanylbutane-1,2-diol?
The IUPAC name of 1-(4-nitrophenyl)-4-sulfanylbutane-1,2-diol (CID 171874192) is 1-(4-nitrophenyl)-4-sulfanylbutane-1,2-diol.
What is the SMILES notation for 1-(4-nitrophenyl)-4-sulfanylbutane-1,2-diol?
The canonical SMILES for 1-(4-nitrophenyl)-4-sulfanylbutane-1,2-diol is O=[N+]([O-])c1ccc(C(O)C(O)CCS)cc1.
What is the InChIKey of 1-(4-nitrophenyl)-4-sulfanylbutane-1,2-diol?
The InChIKey is UMLWTDKYNLEHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S/c12-9(5-6-16)10(13)7-1-3-8(4-2-7)11(14)15/h1-4,9-10,12-13,16H,5-6H2.
What are the key properties of 1-(4-nitrophenyl)-4-sulfanylbutane-1,2-diol?
1-(4-nitrophenyl)-4-sulfanylbutane-1,2-diol has a molecular weight of 243.28 g/mol, XLogP of 1.31, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-4-sulfanylbutane-1,2-diol is sourced from PubChem (CID 171874192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).