N-(1-hydroxy-3-methylpentan-3-yl)-2-methyl-5-sulfanylbenzamide

C14H21NO2S — CID 106173286

IUPACN-(1-hydroxy-3-methylpentan-3-yl)-2-methyl-5-sulfanylbenzamide
SMILESCCC(C)(CCO)NC(=O)c1cc(S)ccc1C
InChIInChI=1S/C14H21NO2S/c1-4-14(3,7-8-16)15-13(17)12-9-11(18)6-5-10(12)2/h5-6,9,16,18H,4,7-8H2,1-3H3,(H,15,17)
InChIKeyJWWCOQTZBRJRFV-UHFFFAOYSA-N
MW267.39 g/mol
LogP2.56
Rot. Bonds5

About N-(1-hydroxy-3-methylpentan-3-yl)-2-methyl-5-sulfanylbenzamide

N-(1-hydroxy-3-methylpentan-3-yl)-2-methyl-5-sulfanylbenzamide (PubChem CID 106173286) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is N-(1-hydroxy-3-methylpentan-3-yl)-2-methyl-5-sulfanylbenzamide.

Molecular Properties

Compound NameN-(1-hydroxy-3-methylpentan-3-yl)-2-methyl-5-sulfanylbenzamide
PubChem CID106173286
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC NameN-(1-hydroxy-3-methylpentan-3-yl)-2-methyl-5-sulfanylbenzamide
SMILESCCC(C)(CCO)NC(=O)c1cc(S)ccc1C
InChIInChI=1S/C14H21NO2S/c1-4-14(3,7-8-16)15-13(17)12-9-11(18)6-5-10(12)2/h5-6,9,16,18H,4,7-8H2,1-3H3,(H,15,17)
InChIKeyJWWCOQTZBRJRFV-UHFFFAOYSA-N
XLogP2.56
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.56
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

2-chloro-N-(1-hydroxy-3-methylpentan-3-yl)-5-sulfanylbenzamide
CID 106173291
N-(1-hydroxy-3-methylpentan-3-yl)-3-sulfanylbenzamide
CID 114153832
2-fluoro-N-(3-methylpentan-3-yl)-5-sulfanylbenzamide
CID 114174609
3-hydroxy-N-(1-hydroxy-3-methylpentan-3-yl)-4-methylbenzamide
CID 103958358
2,4-difluoro-N-(1-hydroxy-3-methylpentan-3-yl)-5-methylbenzamide
CID 103945944
N-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-5-sulfanylbenzamide
CID 107033291
4-chloro-2-fluoro-N-(1-hydroxy-3-methylpentan-3-yl)benzamide
CID 110002687
N-(1-hydroxy-3-methylpentan-3-yl)-2-methylfuran-3-carboxamide
CID 103946130
2-[(1-hydroxy-3-methylpentan-3-yl)carbamoyl]benzoic acid
CID 106167893
2,4,5-trifluoro-N-(1-hydroxy-3-methylpentan-3-yl)benzamide
CID 110002324
(E)-3-[4-methyl-3-(3-methylpentan-3-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 106331156
2-bromo-N-(1-hydroxy-3-methylpentan-3-yl)-5-iodobenzamide
CID 113368412

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-3-methylpentan-3-yl)-2-methyl-5-sulfanylbenzamide?
The IUPAC name of N-(1-hydroxy-3-methylpentan-3-yl)-2-methyl-5-sulfanylbenzamide (CID 106173286) is N-(1-hydroxy-3-methylpentan-3-yl)-2-methyl-5-sulfanylbenzamide.
What is the SMILES notation for N-(1-hydroxy-3-methylpentan-3-yl)-2-methyl-5-sulfanylbenzamide?
The canonical SMILES for N-(1-hydroxy-3-methylpentan-3-yl)-2-methyl-5-sulfanylbenzamide is CCC(C)(CCO)NC(=O)c1cc(S)ccc1C.
What is the InChIKey of N-(1-hydroxy-3-methylpentan-3-yl)-2-methyl-5-sulfanylbenzamide?
The InChIKey is JWWCOQTZBRJRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-4-14(3,7-8-16)15-13(17)12-9-11(18)6-5-10(12)2/h5-6,9,16,18H,4,7-8H2,1-3H3,(H,15,17).
What are the key properties of N-(1-hydroxy-3-methylpentan-3-yl)-2-methyl-5-sulfanylbenzamide?
N-(1-hydroxy-3-methylpentan-3-yl)-2-methyl-5-sulfanylbenzamide has a molecular weight of 267.39 g/mol, XLogP of 2.56, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-3-methylpentan-3-yl)-2-methyl-5-sulfanylbenzamide is sourced from PubChem (CID 106173286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).