N-(3-hydroxy-2-methylpropyl)-3-(methylsulfanylmethyl)benzamide

C13H19NO2S — CID 65031487

IUPACN-(3-hydroxy-2-methylpropyl)-3-(methylsulfanylmethyl)benzamide
SMILESCSCc1cccc(C(=O)NCC(C)CO)c1
InChIInChI=1S/C13H19NO2S/c1-10(8-15)7-14-13(16)12-5-3-4-11(6-12)9-17-2/h3-6,10,15H,7-9H2,1-2H3,(H,14,16)
InChIKeySYNVIVPULMDLMS-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.91
Rot. Bonds6

About N-(3-hydroxy-2-methylpropyl)-3-(methylsulfanylmethyl)benzamide

N-(3-hydroxy-2-methylpropyl)-3-(methylsulfanylmethyl)benzamide (PubChem CID 65031487) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is N-(3-hydroxy-2-methylpropyl)-3-(methylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-(3-hydroxy-2-methylpropyl)-3-(methylsulfanylmethyl)benzamide
PubChem CID65031487
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC NameN-(3-hydroxy-2-methylpropyl)-3-(methylsulfanylmethyl)benzamide
SMILESCSCc1cccc(C(=O)NCC(C)CO)c1
InChIInChI=1S/C13H19NO2S/c1-10(8-15)7-14-13(16)12-5-3-4-11(6-12)9-17-2/h3-6,10,15H,7-9H2,1-2H3,(H,14,16)
InChIKeySYNVIVPULMDLMS-UHFFFAOYSA-N
XLogP1.91
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-hydroxy-2-methylpropyl)-4-(methylsulfanylmethyl)benzamide
CID 65031383
(2S)-2-hydroxy-3-[[3-(methylsulfanylmethyl)benzoyl]amino]propanoic acid
CID 114006434
N-ethyl-3-(methylsulfanylmethyl)benzamide
CID 60667675
N-(2,2-difluoro-3-hydroxypropyl)-3-(methylsulfanylmethyl)benzamide
CID 104858070
3-fluoro-N-(3-hydroxy-2-methylpropyl)benzamide
CID 65031989
3-amino-N-(3-hydroxy-2-methylpropyl)benzamide
CID 65032070
(2R)-3-hydroxy-2-[[3-(methylsulfanylmethyl)benzoyl]amino]propanoic acid
CID 80749917
3-(methylsulfanylmethyl)-N-prop-2-enylbenzamide
CID 60667719
N-(5-hydroxy-2,2-dimethylpentyl)-3-(methylsulfanylmethyl)benzamide
CID 103899419
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(methylsulfanylmethyl)benzamide
CID 43045032
3-(methylsulfanylmethyl)-N-(1H-pyrrol-3-ylmethyl)benzamide
CID 114182043
N-(1-hydroxy-4-methylpentan-3-yl)-3-(methylsulfanylmethyl)benzamide
CID 103782460

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-2-methylpropyl)-3-(methylsulfanylmethyl)benzamide?
The IUPAC name of N-(3-hydroxy-2-methylpropyl)-3-(methylsulfanylmethyl)benzamide (CID 65031487) is N-(3-hydroxy-2-methylpropyl)-3-(methylsulfanylmethyl)benzamide.
What is the SMILES notation for N-(3-hydroxy-2-methylpropyl)-3-(methylsulfanylmethyl)benzamide?
The canonical SMILES for N-(3-hydroxy-2-methylpropyl)-3-(methylsulfanylmethyl)benzamide is CSCc1cccc(C(=O)NCC(C)CO)c1.
What is the InChIKey of N-(3-hydroxy-2-methylpropyl)-3-(methylsulfanylmethyl)benzamide?
The InChIKey is SYNVIVPULMDLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-10(8-15)7-14-13(16)12-5-3-4-11(6-12)9-17-2/h3-6,10,15H,7-9H2,1-2H3,(H,14,16).
What are the key properties of N-(3-hydroxy-2-methylpropyl)-3-(methylsulfanylmethyl)benzamide?
N-(3-hydroxy-2-methylpropyl)-3-(methylsulfanylmethyl)benzamide has a molecular weight of 253.37 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxy-2-methylpropyl)-3-(methylsulfanylmethyl)benzamide is sourced from PubChem (CID 65031487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).