1-(3-methyl-2-nitrophenyl)-4-sulfanylbutane-1,2-diol

C11H15NO4S — CID 171874569

IUPAC1-(3-methyl-2-nitrophenyl)-4-sulfanylbutane-1,2-diol
SMILESCc1cccc(C(O)C(O)CCS)c1[N+](=O)[O-]
InChIInChI=1S/C11H15NO4S/c1-7-3-2-4-8(10(7)12(15)16)11(14)9(13)5-6-17/h2-4,9,11,13-14,17H,5-6H2,1H3
InChIKeyIZRCBCNPQPHHLE-UHFFFAOYSA-N
MW257.31 g/mol
LogP1.62
Rot. Bonds5

About 1-(3-methyl-2-nitrophenyl)-4-sulfanylbutane-1,2-diol

1-(3-methyl-2-nitrophenyl)-4-sulfanylbutane-1,2-diol (PubChem CID 171874569) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is 1-(3-methyl-2-nitrophenyl)-4-sulfanylbutane-1,2-diol.

Molecular Properties

Compound Name1-(3-methyl-2-nitrophenyl)-4-sulfanylbutane-1,2-diol
PubChem CID171874569
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Name1-(3-methyl-2-nitrophenyl)-4-sulfanylbutane-1,2-diol
SMILESCc1cccc(C(O)C(O)CCS)c1[N+](=O)[O-]
InChIInChI=1S/C11H15NO4S/c1-7-3-2-4-8(10(7)12(15)16)11(14)9(13)5-6-17/h2-4,9,11,13-14,17H,5-6H2,1H3
InChIKeyIZRCBCNPQPHHLE-UHFFFAOYSA-N
XLogP1.62
TPSA83.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 51.62
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

3-(methylamino)-1-(3-methyl-2-nitrophenyl)propane-1,2-diol
CID 171858418
2,3-dihydroxy-3-(3-methyl-2-nitrophenyl)propanamide
CID 171868640
1-(3-hydroxy-2-methylphenyl)-4-sulfanylbutane-1,2-diol
CID 171873724
1-(dichloromethyl)-3-methyl-2-nitrobenzene
CID 174988309
1-(2-hydroxy-5-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171874590
1-(4-hydroxy-2-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171874592
1-(4-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171874192
1-(6-chloro-2-methyl-5-nitro-3-pyridinyl)-4-sulfanylbutane-1,2-diol
CID 171874718
1-(2-fluoro-5-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171874531
1-(2,4-dimethyl-6-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171875246
1-(2-chloro-5-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171874529
1-(3-fluoro-2-nitrophenyl)-3-(methylamino)propane-1,2-diol
CID 171858387

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-2-nitrophenyl)-4-sulfanylbutane-1,2-diol?
The IUPAC name of 1-(3-methyl-2-nitrophenyl)-4-sulfanylbutane-1,2-diol (CID 171874569) is 1-(3-methyl-2-nitrophenyl)-4-sulfanylbutane-1,2-diol.
What is the SMILES notation for 1-(3-methyl-2-nitrophenyl)-4-sulfanylbutane-1,2-diol?
The canonical SMILES for 1-(3-methyl-2-nitrophenyl)-4-sulfanylbutane-1,2-diol is Cc1cccc(C(O)C(O)CCS)c1[N+](=O)[O-].
What is the InChIKey of 1-(3-methyl-2-nitrophenyl)-4-sulfanylbutane-1,2-diol?
The InChIKey is IZRCBCNPQPHHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-7-3-2-4-8(10(7)12(15)16)11(14)9(13)5-6-17/h2-4,9,11,13-14,17H,5-6H2,1H3.
What are the key properties of 1-(3-methyl-2-nitrophenyl)-4-sulfanylbutane-1,2-diol?
1-(3-methyl-2-nitrophenyl)-4-sulfanylbutane-1,2-diol has a molecular weight of 257.31 g/mol, XLogP of 1.62, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-2-nitrophenyl)-4-sulfanylbutane-1,2-diol is sourced from PubChem (CID 171874569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).