N-(4-hydroxy-3-methylbutan-2-yl)-2-sulfanylbenzamide

C12H17NO2S — CID 107035471

IUPACN-(4-hydroxy-3-methylbutan-2-yl)-2-sulfanylbenzamide
SMILESCC(CO)C(C)NC(=O)c1ccccc1S
InChIInChI=1S/C12H17NO2S/c1-8(7-14)9(2)13-12(15)10-5-3-4-6-11(10)16/h3-6,8-9,14,16H,7H2,1-2H3,(H,13,15)
InChIKeyPFWZGAXWFCLONP-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.72
Rot. Bonds4

About N-(4-hydroxy-3-methylbutan-2-yl)-2-sulfanylbenzamide

N-(4-hydroxy-3-methylbutan-2-yl)-2-sulfanylbenzamide (PubChem CID 107035471) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is N-(4-hydroxy-3-methylbutan-2-yl)-2-sulfanylbenzamide.

Molecular Properties

Compound NameN-(4-hydroxy-3-methylbutan-2-yl)-2-sulfanylbenzamide
PubChem CID107035471
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC NameN-(4-hydroxy-3-methylbutan-2-yl)-2-sulfanylbenzamide
SMILESCC(CO)C(C)NC(=O)c1ccccc1S
InChIInChI=1S/C12H17NO2S/c1-8(7-14)9(2)13-12(15)10-5-3-4-6-11(10)16/h3-6,8-9,14,16H,7H2,1-2H3,(H,13,15)
InChIKeyPFWZGAXWFCLONP-UHFFFAOYSA-N
XLogP1.72
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-hydroxy-3-methylbutan-2-yl)benzamide
CID 112700980
3-amino-2-bromo-N-(4-hydroxy-3-methylbutan-2-yl)benzamide
CID 113484652
N-(1-phenylethyl)-2-sulfanylbenzamide
CID 113218601
N-(4-methylhexan-2-yl)-2-sulfanylbenzamide
CID 107031346
N-(4-hydroxy-3-methylbutan-2-yl)quinoline-5-carboxamide
CID 115770742
1-N,2-N-bis[(2R)-1-hydroxypropan-2-yl]benzene-1,2-dicarboxamide
CID 786729
1-N,2-N-bis[(2R)-3-methylbutan-2-yl]benzene-1,2-dicarboxamide
CID 786717
N-[1-(dimethylamino)-3-methylbutan-2-yl]-2-sulfanylbenzamide
CID 107025299
N-[(2S,3R)-4-hydroxy-3-methylbutan-2-yl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide
CID 97005058
4-bromo-N-(4-hydroxy-3-methylbutan-2-yl)-2-(trifluoromethyl)benzamide
CID 103925342
N-(4-hydroxy-3-methylbutan-2-yl)quinoxaline-2-carboxamide
CID 115734850
N-(3-phenylbutyl)-2-sulfanylbenzamide
CID 107028920

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-3-methylbutan-2-yl)-2-sulfanylbenzamide?
The IUPAC name of N-(4-hydroxy-3-methylbutan-2-yl)-2-sulfanylbenzamide (CID 107035471) is N-(4-hydroxy-3-methylbutan-2-yl)-2-sulfanylbenzamide.
What is the SMILES notation for N-(4-hydroxy-3-methylbutan-2-yl)-2-sulfanylbenzamide?
The canonical SMILES for N-(4-hydroxy-3-methylbutan-2-yl)-2-sulfanylbenzamide is CC(CO)C(C)NC(=O)c1ccccc1S.
What is the InChIKey of N-(4-hydroxy-3-methylbutan-2-yl)-2-sulfanylbenzamide?
The InChIKey is PFWZGAXWFCLONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-8(7-14)9(2)13-12(15)10-5-3-4-6-11(10)16/h3-6,8-9,14,16H,7H2,1-2H3,(H,13,15).
What are the key properties of N-(4-hydroxy-3-methylbutan-2-yl)-2-sulfanylbenzamide?
N-(4-hydroxy-3-methylbutan-2-yl)-2-sulfanylbenzamide has a molecular weight of 239.34 g/mol, XLogP of 1.72, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-3-methylbutan-2-yl)-2-sulfanylbenzamide is sourced from PubChem (CID 107035471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).