1-(2,4-dimethyl-6-nitrophenyl)-4-sulfanylbutane-1,2-diol

C12H17NO4S — CID 171875246

IUPAC1-(2,4-dimethyl-6-nitrophenyl)-4-sulfanylbutane-1,2-diol
SMILESCc1cc(C)c(C(O)C(O)CCS)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17NO4S/c1-7-5-8(2)11(9(6-7)13(16)17)12(15)10(14)3-4-18/h5-6,10,12,14-15,18H,3-4H2,1-2H3
InChIKeyDHAFMPSIEUOCNU-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.93
Rot. Bonds5

About 1-(2,4-dimethyl-6-nitrophenyl)-4-sulfanylbutane-1,2-diol

1-(2,4-dimethyl-6-nitrophenyl)-4-sulfanylbutane-1,2-diol (PubChem CID 171875246) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 1-(2,4-dimethyl-6-nitrophenyl)-4-sulfanylbutane-1,2-diol.

Molecular Properties

Compound Name1-(2,4-dimethyl-6-nitrophenyl)-4-sulfanylbutane-1,2-diol
PubChem CID171875246
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name1-(2,4-dimethyl-6-nitrophenyl)-4-sulfanylbutane-1,2-diol
SMILESCc1cc(C)c(C(O)C(O)CCS)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17NO4S/c1-7-5-8(2)11(9(6-7)13(16)17)12(15)10(14)3-4-18/h5-6,10,12,14-15,18H,3-4H2,1-2H3
InChIKeyDHAFMPSIEUOCNU-UHFFFAOYSA-N
XLogP1.93
TPSA83.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.93
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

4-(2,4-dimethyl-6-nitrophenyl)-3,4-dihydroxybutanamide
CID 171900328
1-(2,4-dimethyl-6-nitrophenyl)-3-(methylamino)propane-1,2-diol
CID 171859087
1-(6-chloro-2-methyl-5-nitro-3-pyridinyl)-4-sulfanylbutane-1,2-diol
CID 171874718
1-(4-hydroxy-2-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171874592
2-(1,2-dihydroxy-4-sulfanylbutyl)-3-nitrobenzoic acid
CID 171875006
1-(3-methyl-2-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171874569
5-(1,2-dihydroxy-4-sulfanylbutyl)-2-nitrobenzaldehyde
CID 171874800
1-[3-nitro-4-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol
CID 171875056
1-(2-hydroxy-5-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171874590
2-nitro-1-(2,4,6-trimethylphenyl)ethanol
CID 102401511
1-(4-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171874192
1-(2-chloro-5-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171874529

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethyl-6-nitrophenyl)-4-sulfanylbutane-1,2-diol?
The IUPAC name of 1-(2,4-dimethyl-6-nitrophenyl)-4-sulfanylbutane-1,2-diol (CID 171875246) is 1-(2,4-dimethyl-6-nitrophenyl)-4-sulfanylbutane-1,2-diol.
What is the SMILES notation for 1-(2,4-dimethyl-6-nitrophenyl)-4-sulfanylbutane-1,2-diol?
The canonical SMILES for 1-(2,4-dimethyl-6-nitrophenyl)-4-sulfanylbutane-1,2-diol is Cc1cc(C)c(C(O)C(O)CCS)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(2,4-dimethyl-6-nitrophenyl)-4-sulfanylbutane-1,2-diol?
The InChIKey is DHAFMPSIEUOCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-7-5-8(2)11(9(6-7)13(16)17)12(15)10(14)3-4-18/h5-6,10,12,14-15,18H,3-4H2,1-2H3.
What are the key properties of 1-(2,4-dimethyl-6-nitrophenyl)-4-sulfanylbutane-1,2-diol?
1-(2,4-dimethyl-6-nitrophenyl)-4-sulfanylbutane-1,2-diol has a molecular weight of 271.34 g/mol, XLogP of 1.93, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethyl-6-nitrophenyl)-4-sulfanylbutane-1,2-diol is sourced from PubChem (CID 171875246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).