4-(1-hydroxypropan-2-ylsulfanylmethyl)-3-nitrobenzamide

C11H14N2O4S — CID 112695510

IUPAC4-(1-hydroxypropan-2-ylsulfanylmethyl)-3-nitrobenzamide
SMILESCC(CO)SCc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O4S/c1-7(5-14)18-6-9-3-2-8(11(12)15)4-10(9)13(16)17/h2-4,7,14H,5-6H2,1H3,(H2,12,15)
InChIKeyYKIRYDKYLHUDNW-UHFFFAOYSA-N
MW270.31 g/mol
LogP1.31
Rot. Bonds6

About 4-(1-hydroxypropan-2-ylsulfanylmethyl)-3-nitrobenzamide

4-(1-hydroxypropan-2-ylsulfanylmethyl)-3-nitrobenzamide (PubChem CID 112695510) has the molecular formula C11H14N2O4S and a molecular weight of 270.31 g/mol. Its IUPAC name is 4-(1-hydroxypropan-2-ylsulfanylmethyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-(1-hydroxypropan-2-ylsulfanylmethyl)-3-nitrobenzamide
PubChem CID112695510
Molecular FormulaC11H14N2O4S
Molecular Weight270.31 g/mol
Exact Mass270.07
IUPAC Name4-(1-hydroxypropan-2-ylsulfanylmethyl)-3-nitrobenzamide
SMILESCC(CO)SCc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O4S/c1-7(5-14)18-6-9-3-2-8(11(12)15)4-10(9)13(16)17/h2-4,7,14H,5-6H2,1H3,(H2,12,15)
InChIKeyYKIRYDKYLHUDNW-UHFFFAOYSA-N
XLogP1.31
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 51.31
H-Bond Donors ≤ 52
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'}

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Related Compounds

4-ethyl-3-nitrobenzamide
CID 57169483
4-(3-hydroxypropylsulfanylmethyl)-3-nitrobenzamide
CID 66128719
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CID 4067270
4-[(2-chlorophenyl)sulfanylmethyl]-3-nitrobenzamide
CID 27312029
4-[(4-methoxyphenyl)sulfanylmethyl]-3-nitrobenzamide
CID 26971612
4-[(1-hydroxy-4-methylpentan-2-yl)amino]-3-nitrobenzamide
CID 61246450
3-(1-hydroxypropan-2-ylsulfanylmethyl)benzamide
CID 115659478
4-(azetidin-3-ylmethylsulfanylmethyl)-3-nitrobenzamide
CID 66290756
3-amino-4-(butan-2-ylsulfanylmethyl)benzamide
CID 43377238
3-ethyl-4-nitrobenzamide
CID 67525718
chlorobenzene;4-ethyl-3-nitrobenzamide
CID 174709581
4-[(1-ethylimidazol-2-yl)sulfanylmethyl]-3-nitrobenzamide
CID 25416403

Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxypropan-2-ylsulfanylmethyl)-3-nitrobenzamide?
The IUPAC name of 4-(1-hydroxypropan-2-ylsulfanylmethyl)-3-nitrobenzamide (CID 112695510) is 4-(1-hydroxypropan-2-ylsulfanylmethyl)-3-nitrobenzamide.
What is the SMILES notation for 4-(1-hydroxypropan-2-ylsulfanylmethyl)-3-nitrobenzamide?
The canonical SMILES for 4-(1-hydroxypropan-2-ylsulfanylmethyl)-3-nitrobenzamide is CC(CO)SCc1ccc(C(N)=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-(1-hydroxypropan-2-ylsulfanylmethyl)-3-nitrobenzamide?
The InChIKey is YKIRYDKYLHUDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4S/c1-7(5-14)18-6-9-3-2-8(11(12)15)4-10(9)13(16)17/h2-4,7,14H,5-6H2,1H3,(H2,12,15).
What are the key properties of 4-(1-hydroxypropan-2-ylsulfanylmethyl)-3-nitrobenzamide?
4-(1-hydroxypropan-2-ylsulfanylmethyl)-3-nitrobenzamide has a molecular weight of 270.31 g/mol, XLogP of 1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxypropan-2-ylsulfanylmethyl)-3-nitrobenzamide is sourced from PubChem (CID 112695510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).