N-(4-hydroxybutan-2-yl)-4-methylsulfanylbenzamide

C12H17NO2S — CID 81043332

IUPACN-(4-hydroxybutan-2-yl)-4-methylsulfanylbenzamide
SMILESCSc1ccc(C(=O)NC(C)CCO)cc1
InChIInChI=1S/C12H17NO2S/c1-9(7-8-14)13-12(15)10-3-5-11(16-2)6-4-10/h3-6,9,14H,7-8H2,1-2H3,(H,13,15)
InChIKeyDUYRZZZJDCZJBS-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.91
Rot. Bonds5

About N-(4-hydroxybutan-2-yl)-4-methylsulfanylbenzamide

N-(4-hydroxybutan-2-yl)-4-methylsulfanylbenzamide (PubChem CID 81043332) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is N-(4-hydroxybutan-2-yl)-4-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-(4-hydroxybutan-2-yl)-4-methylsulfanylbenzamide
PubChem CID81043332
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC NameN-(4-hydroxybutan-2-yl)-4-methylsulfanylbenzamide
SMILESCSc1ccc(C(=O)NC(C)CCO)cc1
InChIInChI=1S/C12H17NO2S/c1-9(7-8-14)13-12(15)10-3-5-11(16-2)6-4-10/h3-6,9,14H,7-8H2,1-2H3,(H,13,15)
InChIKeyDUYRZZZJDCZJBS-UHFFFAOYSA-N
XLogP1.91
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-aminobutyl)-4-methylsulfanylbenzamide
CID 54425720
4-ethoxy-N-(4-hydroxybutan-2-yl)benzamide
CID 81042787
2-[(4-methylsulfanylbenzoyl)amino]butanoic acid
CID 43387436
2-[(4-methylsulfanylbenzoyl)amino]pentanedioic acid
CID 60657122
3,4-dichloro-N-[(2S)-4-hydroxybutan-2-yl]benzamide
CID 97019669
2-[(4-methylsulfanylbenzoyl)amino]hexanoic acid
CID 43387142
4-amino-3-fluoro-N-(4-hydroxybutan-2-yl)benzamide
CID 83176506
3-bromo-4-chloro-N-(4-hydroxybutan-2-yl)benzamide
CID 103842962
4-methoxy-2-[(4-methylsulfanylbenzoyl)amino]butanoic acid
CID 62480545
(3R)-3-[(4-methylsulfanylphenyl)methylamino]butan-1-ol
CID 103854632
N-(5-hydroxy-4-methylpentyl)-4-methylsulfanylbenzamide
CID 103861588
N-[1-(4-chlorophenyl)-2-hydroxyethyl]-4-methylsulfanylbenzamide
CID 110004599

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxybutan-2-yl)-4-methylsulfanylbenzamide?
The IUPAC name of N-(4-hydroxybutan-2-yl)-4-methylsulfanylbenzamide (CID 81043332) is N-(4-hydroxybutan-2-yl)-4-methylsulfanylbenzamide.
What is the SMILES notation for N-(4-hydroxybutan-2-yl)-4-methylsulfanylbenzamide?
The canonical SMILES for N-(4-hydroxybutan-2-yl)-4-methylsulfanylbenzamide is CSc1ccc(C(=O)NC(C)CCO)cc1.
What is the InChIKey of N-(4-hydroxybutan-2-yl)-4-methylsulfanylbenzamide?
The InChIKey is DUYRZZZJDCZJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-9(7-8-14)13-12(15)10-3-5-11(16-2)6-4-10/h3-6,9,14H,7-8H2,1-2H3,(H,13,15).
What are the key properties of N-(4-hydroxybutan-2-yl)-4-methylsulfanylbenzamide?
N-(4-hydroxybutan-2-yl)-4-methylsulfanylbenzamide has a molecular weight of 239.34 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxybutan-2-yl)-4-methylsulfanylbenzamide is sourced from PubChem (CID 81043332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).