N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-methyl-5-sulfanylbenzamide

C13H19NO2S2 — CID 114152245

IUPACN-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-methyl-5-sulfanylbenzamide
SMILESCSC(CO)C(C)NC(=O)c1cc(S)ccc1C
InChIInChI=1S/C13H19NO2S2/c1-8-4-5-10(17)6-11(8)13(16)14-9(2)12(7-15)18-3/h4-6,9,12,15,17H,7H2,1-3H3,(H,14,16)
InChIKeyNULMTMLRYLOXPT-UHFFFAOYSA-N
MW285.43 g/mol
LogP2.13
Rot. Bonds5

About N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-methyl-5-sulfanylbenzamide

N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-methyl-5-sulfanylbenzamide (PubChem CID 114152245) has the molecular formula C13H19NO2S2 and a molecular weight of 285.43 g/mol. Its IUPAC name is N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-methyl-5-sulfanylbenzamide.

Molecular Properties

Compound NameN-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-methyl-5-sulfanylbenzamide
PubChem CID114152245
Molecular FormulaC13H19NO2S2
Molecular Weight285.43 g/mol
Exact Mass285.09
IUPAC NameN-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-methyl-5-sulfanylbenzamide
SMILESCSC(CO)C(C)NC(=O)c1cc(S)ccc1C
InChIInChI=1S/C13H19NO2S2/c1-8-4-5-10(17)6-11(8)13(16)14-9(2)12(7-15)18-3/h4-6,9,12,15,17H,7H2,1-3H3,(H,14,16)
InChIKeyNULMTMLRYLOXPT-UHFFFAOYSA-N
XLogP2.13
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2,5-dimethylthiophene-3-carboxamide
CID 103798853
2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)carbamoyl]-3,6-dimethylbenzoic acid
CID 106155702
3-hydroxy-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methylbenzamide
CID 103957572
2-methyl-N-(2-methylsulfanylpropyl)-5-sulfanylbenzamide
CID 107035141
4-chloro-2-fluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzamide
CID 103798690
2-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzamide
CID 103798809
5-amino-2-fluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-methylbenzamide
CID 106152505
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-6-methyl-4-oxo-1H-pyridine-3-carboxamide
CID 103801419
5-bromo-2-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzamide
CID 103798744
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-6-methyl-2-oxo-1H-pyridine-3-carboxamide
CID 103798972
3-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-methylbenzamide
CID 107168142
2,3,4,5-tetrafluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzamide
CID 103867152

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-methyl-5-sulfanylbenzamide?
The IUPAC name of N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-methyl-5-sulfanylbenzamide (CID 114152245) is N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-methyl-5-sulfanylbenzamide.
What is the SMILES notation for N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-methyl-5-sulfanylbenzamide?
The canonical SMILES for N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-methyl-5-sulfanylbenzamide is CSC(CO)C(C)NC(=O)c1cc(S)ccc1C.
What is the InChIKey of N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-methyl-5-sulfanylbenzamide?
The InChIKey is NULMTMLRYLOXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S2/c1-8-4-5-10(17)6-11(8)13(16)14-9(2)12(7-15)18-3/h4-6,9,12,15,17H,7H2,1-3H3,(H,14,16).
What are the key properties of N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-methyl-5-sulfanylbenzamide?
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-methyl-5-sulfanylbenzamide has a molecular weight of 285.43 g/mol, XLogP of 2.13, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-methyl-5-sulfanylbenzamide is sourced from PubChem (CID 114152245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).