2-ethylsulfanyl-N-[(3S)-3-hydroxy-4,4-dimethylpentyl]benzamide

C16H25NO2S — CID 95984626

IUPAC2-ethylsulfanyl-N-[(3S)-3-hydroxy-4,4-dimethylpentyl]benzamide
SMILESCCSc1ccccc1C(=O)NCC[C@H](O)C(C)(C)C
InChIInChI=1S/C16H25NO2S/c1-5-20-13-9-7-6-8-12(13)15(19)17-11-10-14(18)16(2,3)4/h6-9,14,18H,5,10-11H2,1-4H3,(H,17,19)/t14-/m0/s1
InChIKeyTYLZRCQUIZJLEW-AWEZNQCLSA-N
MW295.45 g/mol
LogP3.33
Rot. Bonds6

About 2-ethylsulfanyl-N-[(3S)-3-hydroxy-4,4-dimethylpentyl]benzamide

2-ethylsulfanyl-N-[(3S)-3-hydroxy-4,4-dimethylpentyl]benzamide (PubChem CID 95984626) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is 2-ethylsulfanyl-N-[(3S)-3-hydroxy-4,4-dimethylpentyl]benzamide.

Molecular Properties

Compound Name2-ethylsulfanyl-N-[(3S)-3-hydroxy-4,4-dimethylpentyl]benzamide
PubChem CID95984626
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC Name2-ethylsulfanyl-N-[(3S)-3-hydroxy-4,4-dimethylpentyl]benzamide
SMILESCCSc1ccccc1C(=O)NCC[C@H](O)C(C)(C)C
InChIInChI=1S/C16H25NO2S/c1-5-20-13-9-7-6-8-12(13)15(19)17-11-10-14(18)16(2,3)4/h6-9,14,18H,5,10-11H2,1-4H3,(H,17,19)/t14-/m0/s1
InChIKeyTYLZRCQUIZJLEW-AWEZNQCLSA-N
XLogP3.33
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-hydroxy-4,4-dimethylpentyl)benzamide
CID 90523327
N-but-3-ynyl-2-ethylsulfanylbenzamide
CID 90537926
N-(3-hydroxy-4,4-dimethylpentyl)-2-nitrobenzamide
CID 90523368
2-ethylsulfanyl-N-(2-phenoxyethyl)benzamide
CID 32935041
2,6-difluoro-N-(3-hydroxy-4,4-dimethylpentyl)benzamide
CID 71690349
N-pentyl-2-propylsulfanylbenzamide
CID 17310366
4-ethyl-N-[(3R)-3-hydroxy-4,4-dimethylpentyl]benzamide
CID 95984599
N-[(3R)-3-hydroxy-4,4-dimethylpentyl]furan-2-carboxamide
CID 95740792
N-[(3R)-3-hydroxy-4,4-dimethylpentyl]thiophene-2-carboxamide
CID 95740854
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-2-ethylsulfanylbenzamide
CID 97105946
N-[(3R)-3-hydroxy-4,4-dimethylpentyl]pyridine-4-carboxamide
CID 95740949
(2S)-4-[(2-tert-butylbenzoyl)amino]-2-hydroxybutanoic acid
CID 107834398

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-N-[(3S)-3-hydroxy-4,4-dimethylpentyl]benzamide?
The IUPAC name of 2-ethylsulfanyl-N-[(3S)-3-hydroxy-4,4-dimethylpentyl]benzamide (CID 95984626) is 2-ethylsulfanyl-N-[(3S)-3-hydroxy-4,4-dimethylpentyl]benzamide.
What is the SMILES notation for 2-ethylsulfanyl-N-[(3S)-3-hydroxy-4,4-dimethylpentyl]benzamide?
The canonical SMILES for 2-ethylsulfanyl-N-[(3S)-3-hydroxy-4,4-dimethylpentyl]benzamide is CCSc1ccccc1C(=O)NCC[C@H](O)C(C)(C)C.
What is the InChIKey of 2-ethylsulfanyl-N-[(3S)-3-hydroxy-4,4-dimethylpentyl]benzamide?
The InChIKey is TYLZRCQUIZJLEW-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-5-20-13-9-7-6-8-12(13)15(19)17-11-10-14(18)16(2,3)4/h6-9,14,18H,5,10-11H2,1-4H3,(H,17,19)/t14-/m0/s1.
What are the key properties of 2-ethylsulfanyl-N-[(3S)-3-hydroxy-4,4-dimethylpentyl]benzamide?
2-ethylsulfanyl-N-[(3S)-3-hydroxy-4,4-dimethylpentyl]benzamide has a molecular weight of 295.45 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-N-[(3S)-3-hydroxy-4,4-dimethylpentyl]benzamide is sourced from PubChem (CID 95984626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).