2-methyl-4-(3-nitrophenyl)sulfanylbutan-2-ol

C11H15NO3S — CID 171071962

IUPAC2-methyl-4-(3-nitrophenyl)sulfanylbutan-2-ol
SMILESCC(C)(O)CCSc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H15NO3S/c1-11(2,13)6-7-16-10-5-3-4-9(8-10)12(14)15/h3-5,8,13H,6-7H2,1-2H3
InChIKeyGLCJBHSWTFFDPO-UHFFFAOYSA-N
MW241.31 g/mol
LogP2.85
Rot. Bonds5

About 2-methyl-4-(3-nitrophenyl)sulfanylbutan-2-ol

2-methyl-4-(3-nitrophenyl)sulfanylbutan-2-ol (PubChem CID 171071962) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is 2-methyl-4-(3-nitrophenyl)sulfanylbutan-2-ol.

Molecular Properties

Compound Name2-methyl-4-(3-nitrophenyl)sulfanylbutan-2-ol
PubChem CID171071962
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Name2-methyl-4-(3-nitrophenyl)sulfanylbutan-2-ol
SMILESCC(C)(O)CCSc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H15NO3S/c1-11(2,13)6-7-16-10-5-3-4-9(8-10)12(14)15/h3-5,8,13H,6-7H2,1-2H3
InChIKeyGLCJBHSWTFFDPO-UHFFFAOYSA-N
XLogP2.85
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-2-(3-nitrophenyl)sulfanylpropanoic acid
CID 81228054
1-nitro-3-propoxysulfanylbenzene
CID 143236959
1-nitro-3-propan-2-ylsulfanylbenzene
CID 12505027
1-(2,2-dimethylpropyl)-3-nitrobenzene
CID 13119626
1-(3-nitrophenyl)-N-(2-phenylsulfanylethyl)ethanamine
CID 60682075
2-[4-[(3-nitrophenyl)sulfanylmethyl]phenyl]acetic acid
CID 130409085
4-[2-(hydroxymethyl)-4-nitrophenoxy]-2-methylbutan-2-ol
CID 79356216
azane;ethene;(3-nitrophenyl)sulfanylmethanethioic S-acid
CID 174784405
2-methyl-4-(2-methyl-5-nitrophenoxy)butan-2-ol
CID 79361061
S-(3-nitrophenyl) methanethioate
CID 91545239
tert-butyl-[3-[(3-nitrophenyl)methylsulfanyl]phenyl]carbamic acid
CID 66879990
(E)-N-(2-tert-butylsulfanylethyl)-3-(3-nitrophenyl)prop-2-enamide
CID 2283739

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(3-nitrophenyl)sulfanylbutan-2-ol?
The IUPAC name of 2-methyl-4-(3-nitrophenyl)sulfanylbutan-2-ol (CID 171071962) is 2-methyl-4-(3-nitrophenyl)sulfanylbutan-2-ol.
What is the SMILES notation for 2-methyl-4-(3-nitrophenyl)sulfanylbutan-2-ol?
The canonical SMILES for 2-methyl-4-(3-nitrophenyl)sulfanylbutan-2-ol is CC(C)(O)CCSc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-methyl-4-(3-nitrophenyl)sulfanylbutan-2-ol?
The InChIKey is GLCJBHSWTFFDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-11(2,13)6-7-16-10-5-3-4-9(8-10)12(14)15/h3-5,8,13H,6-7H2,1-2H3.
What are the key properties of 2-methyl-4-(3-nitrophenyl)sulfanylbutan-2-ol?
2-methyl-4-(3-nitrophenyl)sulfanylbutan-2-ol has a molecular weight of 241.31 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(3-nitrophenyl)sulfanylbutan-2-ol is sourced from PubChem (CID 171071962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).