N-(1-hydroxy-3-methylpentan-3-yl)-3-sulfanylbenzamide

C13H19NO2S — CID 114153832

IUPACN-(1-hydroxy-3-methylpentan-3-yl)-3-sulfanylbenzamide
SMILESCCC(C)(CCO)NC(=O)c1cccc(S)c1
InChIInChI=1S/C13H19NO2S/c1-3-13(2,7-8-15)14-12(16)10-5-4-6-11(17)9-10/h4-6,9,15,17H,3,7-8H2,1-2H3,(H,14,16)
InChIKeySEEOIDFUYCYGLH-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.26
Rot. Bonds5

About N-(1-hydroxy-3-methylpentan-3-yl)-3-sulfanylbenzamide

N-(1-hydroxy-3-methylpentan-3-yl)-3-sulfanylbenzamide (PubChem CID 114153832) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is N-(1-hydroxy-3-methylpentan-3-yl)-3-sulfanylbenzamide.

Molecular Properties

Compound NameN-(1-hydroxy-3-methylpentan-3-yl)-3-sulfanylbenzamide
PubChem CID114153832
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC NameN-(1-hydroxy-3-methylpentan-3-yl)-3-sulfanylbenzamide
SMILESCCC(C)(CCO)NC(=O)c1cccc(S)c1
InChIInChI=1S/C13H19NO2S/c1-3-13(2,7-8-15)14-12(16)10-5-4-6-11(17)9-10/h4-6,9,15,17H,3,7-8H2,1-2H3,(H,14,16)
InChIKeySEEOIDFUYCYGLH-UHFFFAOYSA-N
XLogP2.26
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.26
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-(1-hydroxy-3-methylpentan-3-yl)-3-methylsulfonylbenzamide
CID 103945844
3-N-ethyl-1-N-(1-hydroxy-3-methylpentan-3-yl)-3-N-methylbenzene-1,3-dicarboxamide
CID 110002708
3,4-difluoro-N-(1-hydroxy-3-methylpentan-3-yl)benzamide
CID 113356518
3-hydroxy-N-(1-hydroxy-3-methylpentan-3-yl)-4-methylbenzamide
CID 103958358
N-(1-hydroxy-3-methylpentan-3-yl)-2-methyl-5-sulfanylbenzamide
CID 106173286
2-chloro-N-(1-hydroxy-3-methylpentan-3-yl)-5-sulfanylbenzamide
CID 106173291
3,5-dibromo-N-(1-hydroxy-3-methylpentan-3-yl)benzamide
CID 103946097
4-amino-3-hydroxy-N-(1-hydroxy-3-methylpentan-3-yl)benzamide
CID 106164060
N-[(3R)-1-hydroxy-3-methylpentan-3-yl]-1H-indole-6-carboxamide
CID 97340429
4-chloro-N-(1-hydroxy-3-methylpentan-3-yl)benzamide
CID 103945880
N-(1-hydroxy-3-methylpentan-3-yl)pyridine-4-carboxamide
CID 86783655
N-(1-amino-3-methylpentan-3-yl)-3-hydroxybenzamide
CID 106164117

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-3-methylpentan-3-yl)-3-sulfanylbenzamide?
The IUPAC name of N-(1-hydroxy-3-methylpentan-3-yl)-3-sulfanylbenzamide (CID 114153832) is N-(1-hydroxy-3-methylpentan-3-yl)-3-sulfanylbenzamide.
What is the SMILES notation for N-(1-hydroxy-3-methylpentan-3-yl)-3-sulfanylbenzamide?
The canonical SMILES for N-(1-hydroxy-3-methylpentan-3-yl)-3-sulfanylbenzamide is CCC(C)(CCO)NC(=O)c1cccc(S)c1.
What is the InChIKey of N-(1-hydroxy-3-methylpentan-3-yl)-3-sulfanylbenzamide?
The InChIKey is SEEOIDFUYCYGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-3-13(2,7-8-15)14-12(16)10-5-4-6-11(17)9-10/h4-6,9,15,17H,3,7-8H2,1-2H3,(H,14,16).
What are the key properties of N-(1-hydroxy-3-methylpentan-3-yl)-3-sulfanylbenzamide?
N-(1-hydroxy-3-methylpentan-3-yl)-3-sulfanylbenzamide has a molecular weight of 253.37 g/mol, XLogP of 2.26, 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)-3-sulfanylbenzamide is sourced from PubChem (CID 114153832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).