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

C10H13NO4S — CID 170820355

IUPAC1-(4-methyl-3-nitrophenyl)-3-sulfanylpropane-1,2-diol
SMILESCc1ccc(C(O)C(O)CS)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13NO4S/c1-6-2-3-7(4-8(6)11(14)15)10(13)9(12)5-16/h2-4,9-10,12-13,16H,5H2,1H3
InChIKeyBYLVTKIDWLXUIW-UHFFFAOYSA-N
MW243.28 g/mol
LogP1.23
Rot. Bonds4

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

1-(4-methyl-3-nitrophenyl)-3-sulfanylpropane-1,2-diol (PubChem CID 170820355) has the molecular formula C10H13NO4S and a molecular weight of 243.28 g/mol. Its IUPAC name is 1-(4-methyl-3-nitrophenyl)-3-sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name1-(4-methyl-3-nitrophenyl)-3-sulfanylpropane-1,2-diol
PubChem CID170820355
Molecular FormulaC10H13NO4S
Molecular Weight243.28 g/mol
Exact Mass243.06
IUPAC Name1-(4-methyl-3-nitrophenyl)-3-sulfanylpropane-1,2-diol
SMILESCc1ccc(C(O)C(O)CS)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13NO4S/c1-6-2-3-7(4-8(6)11(14)15)10(13)9(12)5-16/h2-4,9-10,12-13,16H,5H2,1H3
InChIKeyBYLVTKIDWLXUIW-UHFFFAOYSA-N
XLogP1.23
TPSA83.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 51.23
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'}

Analyze 1-(4-methyl-3-nitrophenyl)-3-sulfanylpropane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4-dihydroxy-4-(4-methyl-3-nitrophenyl)butanamide
CID 171899653
3-hydroxy-2-methyl-3-(4-methyl-3-nitrophenyl)propanoic acid
CID 91648737
(2R)-2-hydroxy-2-(4-methyl-3-nitrophenyl)acetic acid
CID 131420861
(R)-(4-methyl-3-nitrophenyl)-(4-methylphenyl)methanol
CID 100803998
4-(difluoromethyl)-1-methyl-2-nitrobenzene
CID 90322221
CID 158735382
CID 158735382
4-amino-1-(3-methyl-4-nitrophenyl)butane-1,2-diol
CID 171881730
4-hydroxy-3-(2-hydroxyethylamino)-4-(4-methyl-3-nitrophenyl)butanoic acid
CID 82349514
(1R,2S)-1-amino-1-(4-methyl-3-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171263025
1-[3-nitro-4-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol
CID 171875056
(2S)-2-bromo-2-(4-methyl-3-nitrophenyl)acetaldehyde
CID 155124414
1-(4-hydroxy-3-nitrophenyl)butane-1,2,4-triol
CID 171872801

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-3-nitrophenyl)-3-sulfanylpropane-1,2-diol?
The IUPAC name of 1-(4-methyl-3-nitrophenyl)-3-sulfanylpropane-1,2-diol (CID 170820355) is 1-(4-methyl-3-nitrophenyl)-3-sulfanylpropane-1,2-diol.
What is the SMILES notation for 1-(4-methyl-3-nitrophenyl)-3-sulfanylpropane-1,2-diol?
The canonical SMILES for 1-(4-methyl-3-nitrophenyl)-3-sulfanylpropane-1,2-diol is Cc1ccc(C(O)C(O)CS)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-methyl-3-nitrophenyl)-3-sulfanylpropane-1,2-diol?
The InChIKey is BYLVTKIDWLXUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S/c1-6-2-3-7(4-8(6)11(14)15)10(13)9(12)5-16/h2-4,9-10,12-13,16H,5H2,1H3.
What are the key properties of 1-(4-methyl-3-nitrophenyl)-3-sulfanylpropane-1,2-diol?
1-(4-methyl-3-nitrophenyl)-3-sulfanylpropane-1,2-diol has a molecular weight of 243.28 g/mol, XLogP of 1.23, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-3-nitrophenyl)-3-sulfanylpropane-1,2-diol is sourced from PubChem (CID 170820355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).