N-butan-2-yl-2-[3-(hydroxymethyl)phenyl]sulfanylpropanamide

C14H21NO2S — CID 66348555

IUPACN-butan-2-yl-2-[3-(hydroxymethyl)phenyl]sulfanylpropanamide
SMILESCCC(C)NC(=O)C(C)Sc1cccc(CO)c1
InChIInChI=1S/C14H21NO2S/c1-4-10(2)15-14(17)11(3)18-13-7-5-6-12(8-13)9-16/h5-8,10-11,16H,4,9H2,1-3H3,(H,15,17)
InChIKeyOPRBBVZWEPXUSS-UHFFFAOYSA-N
MW267.39 g/mol
LogP2.57
Rot. Bonds6

About N-butan-2-yl-2-[3-(hydroxymethyl)phenyl]sulfanylpropanamide

N-butan-2-yl-2-[3-(hydroxymethyl)phenyl]sulfanylpropanamide (PubChem CID 66348555) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is N-butan-2-yl-2-[3-(hydroxymethyl)phenyl]sulfanylpropanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[3-(hydroxymethyl)phenyl]sulfanylpropanamide
PubChem CID66348555
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC NameN-butan-2-yl-2-[3-(hydroxymethyl)phenyl]sulfanylpropanamide
SMILESCCC(C)NC(=O)C(C)Sc1cccc(CO)c1
InChIInChI=1S/C14H21NO2S/c1-4-10(2)15-14(17)11(3)18-13-7-5-6-12(8-13)9-16/h5-8,10-11,16H,4,9H2,1-3H3,(H,15,17)
InChIKeyOPRBBVZWEPXUSS-UHFFFAOYSA-N
XLogP2.57
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-butan-2-yl-2-[3-[1-(ethylamino)ethyl]phenyl]sulfanylpropanamide
CID 64665498
N,N-diethyl-2-[3-(hydroxymethyl)phenyl]sulfanylpropanamide
CID 66347576
N-ethyl-2-[3-(ethylaminomethyl)phenyl]sulfanylpropanamide
CID 66348230
N-methyl-2-[3-(methylaminomethyl)phenyl]sulfanylpropanamide
CID 66346847
2-[3-[1-(methylamino)ethyl]phenyl]sulfanyl-N-pentan-2-ylpropanamide
CID 64663351
(3-pentan-2-ylsulfanylphenyl)methanol
CID 107887985
2-[3-(aminomethyl)phenyl]sulfanyl-N-(2-methylbutan-2-yl)propanamide
CID 66356220
2-[3-(ethylaminomethyl)phenyl]sulfanyl-N-(ethylcarbamoyl)propanamide
CID 66346878
2-(4-chlorophenyl)sulfanyl-N-[3-(hydroxymethyl)phenyl]propanamide
CID 60638329
N-cyclopentyl-2-[3-(ethylaminomethyl)phenyl]sulfanylpropanamide
CID 66349004
2-[3-(methylaminomethyl)phenyl]sulfanyl-N-(3-methylbutyl)propanamide
CID 66347435
2-[1-(butan-2-ylamino)-1-oxopropan-2-yl]sulfanyl-3-phenylpropanoic acid
CID 60793044

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[3-(hydroxymethyl)phenyl]sulfanylpropanamide?
The IUPAC name of N-butan-2-yl-2-[3-(hydroxymethyl)phenyl]sulfanylpropanamide (CID 66348555) is N-butan-2-yl-2-[3-(hydroxymethyl)phenyl]sulfanylpropanamide.
What is the SMILES notation for N-butan-2-yl-2-[3-(hydroxymethyl)phenyl]sulfanylpropanamide?
The canonical SMILES for N-butan-2-yl-2-[3-(hydroxymethyl)phenyl]sulfanylpropanamide is CCC(C)NC(=O)C(C)Sc1cccc(CO)c1.
What is the InChIKey of N-butan-2-yl-2-[3-(hydroxymethyl)phenyl]sulfanylpropanamide?
The InChIKey is OPRBBVZWEPXUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-4-10(2)15-14(17)11(3)18-13-7-5-6-12(8-13)9-16/h5-8,10-11,16H,4,9H2,1-3H3,(H,15,17).
What are the key properties of N-butan-2-yl-2-[3-(hydroxymethyl)phenyl]sulfanylpropanamide?
N-butan-2-yl-2-[3-(hydroxymethyl)phenyl]sulfanylpropanamide has a molecular weight of 267.39 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[3-(hydroxymethyl)phenyl]sulfanylpropanamide is sourced from PubChem (CID 66348555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).