N-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-5-sulfanylbenzamide

C13H19NO2S — CID 107033291

IUPACN-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-5-sulfanylbenzamide
SMILESCc1ccc(S)cc1C(=O)NCC(C)(C)CO
InChIInChI=1S/C13H19NO2S/c1-9-4-5-10(17)6-11(9)12(16)14-7-13(2,3)8-15/h4-6,15,17H,7-8H2,1-3H3,(H,14,16)
InChIKeyFYZUNGRUDMMENM-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.03
Rot. Bonds4

About N-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-5-sulfanylbenzamide

N-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-5-sulfanylbenzamide (PubChem CID 107033291) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is N-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-5-sulfanylbenzamide.

Molecular Properties

Compound NameN-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-5-sulfanylbenzamide
PubChem CID107033291
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC NameN-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-5-sulfanylbenzamide
SMILESCc1ccc(S)cc1C(=O)NCC(C)(C)CO
InChIInChI=1S/C13H19NO2S/c1-9-4-5-10(17)6-11(9)12(16)14-7-13(2,3)8-15/h4-6,15,17H,7-8H2,1-3H3,(H,14,16)
InChIKeyFYZUNGRUDMMENM-UHFFFAOYSA-N
XLogP2.03
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.03
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-[2-(dimethylamino)-2-methylpropyl]-2-methyl-5-sulfanylbenzamide
CID 107026861
N-(5-hydroxypentyl)-2-methyl-5-sulfanylbenzamide
CID 107323824
N-(1-hydroxy-3-methylpentan-3-yl)-2-methyl-5-sulfanylbenzamide
CID 106173286
N-(2-methoxyethyl)-2-methyl-5-sulfanylbenzamide
CID 107019480
5-chloro-N-(3-chloro-2,2-dimethylpropyl)-2-methylbenzamide
CID 82890585
N-[3-(dimethylamino)propyl]-2-methyl-5-sulfanylbenzamide
CID 107021313
N-(2,3-dihydroxy-2-methylpropyl)-2,5-dimethylbenzamide
CID 66168188
N-[2-(ethylamino)-2-oxoethyl]-2-methyl-5-sulfanylbenzamide
CID 107023107
2-chloro-5-sulfanyl-N-(2,2,2-trifluoroethyl)benzamide
CID 107021740
N-[3-(ethylamino)propyl]-2-methyl-5-sulfanylbenzamide
CID 107023995
N-(2-ethoxyethyl)-2-methyl-5-sulfanylbenzamide
CID 107023284
5-amino-N-(2,2-dimethylbutyl)-2-methylbenzamide
CID 103459942

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-5-sulfanylbenzamide?
The IUPAC name of N-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-5-sulfanylbenzamide (CID 107033291) is N-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-5-sulfanylbenzamide.
What is the SMILES notation for N-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-5-sulfanylbenzamide?
The canonical SMILES for N-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-5-sulfanylbenzamide is Cc1ccc(S)cc1C(=O)NCC(C)(C)CO.
What is the InChIKey of N-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-5-sulfanylbenzamide?
The InChIKey is FYZUNGRUDMMENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-9-4-5-10(17)6-11(9)12(16)14-7-13(2,3)8-15/h4-6,15,17H,7-8H2,1-3H3,(H,14,16).
What are the key properties of N-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-5-sulfanylbenzamide?
N-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-5-sulfanylbenzamide has a molecular weight of 253.37 g/mol, XLogP of 2.03, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-5-sulfanylbenzamide is sourced from PubChem (CID 107033291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).