N-(4-hydroxy-2-methylpentyl)-2-[(3-methylphenyl)methylsulfanyl]acetamide

C16H25NO2S — CID 111447960

IUPACN-(4-hydroxy-2-methylpentyl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
SMILESCc1cccc(CSCC(=O)NCC(C)CC(C)O)c1
InChIInChI=1S/C16H25NO2S/c1-12-5-4-6-15(8-12)10-20-11-16(19)17-9-13(2)7-14(3)18/h4-6,8,13-14,18H,7,9-11H2,1-3H3,(H,17,19)
InChIKeyJBPCKFLLBLGINB-UHFFFAOYSA-N
MW295.45 g/mol
LogP2.75
Rot. Bonds8

About N-(4-hydroxy-2-methylpentyl)-2-[(3-methylphenyl)methylsulfanyl]acetamide

N-(4-hydroxy-2-methylpentyl)-2-[(3-methylphenyl)methylsulfanyl]acetamide (PubChem CID 111447960) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is N-(4-hydroxy-2-methylpentyl)-2-[(3-methylphenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-hydroxy-2-methylpentyl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
PubChem CID111447960
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC NameN-(4-hydroxy-2-methylpentyl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
SMILESCc1cccc(CSCC(=O)NCC(C)CC(C)O)c1
InChIInChI=1S/C16H25NO2S/c1-12-5-4-6-15(8-12)10-20-11-16(19)17-9-13(2)7-14(3)18/h4-6,8,13-14,18H,7,9-11H2,1-3H3,(H,17,19)
InChIKeyJBPCKFLLBLGINB-UHFFFAOYSA-N
XLogP2.75
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-chlorophenyl)methylsulfanyl]-N-(4-hydroxy-2-methylpentyl)acetamide
CID 111447961
2-[(3-methylphenyl)methylsulfanyl]-N-(3-methyl-2-propan-2-ylbutyl)acetamide
CID 102914560
N-(3,3-difluoro-2-hydroxypropyl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 103769975
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 110888958
2-methyl-4-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 80538249
(2S)-2-hydroxy-4-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 107834203
N-(3-methylbutan-2-yl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 78786783
2-[(3-chlorophenyl)methylsulfanyl]-N-(3-hydroxy-2-methylpropyl)acetamide
CID 65031428
N-[3-(methylamino)propyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 119432009
2-[(3-methylphenyl)methylsulfanyl]-N-(pyridin-4-ylmethyl)acetamide
CID 47099586
2-[(4-bromophenyl)methylsulfanyl]-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 2972921
3-methyl-2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]pentanamide
CID 86976228

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-2-methylpentyl)-2-[(3-methylphenyl)methylsulfanyl]acetamide?
The IUPAC name of N-(4-hydroxy-2-methylpentyl)-2-[(3-methylphenyl)methylsulfanyl]acetamide (CID 111447960) is N-(4-hydroxy-2-methylpentyl)-2-[(3-methylphenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-(4-hydroxy-2-methylpentyl)-2-[(3-methylphenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-(4-hydroxy-2-methylpentyl)-2-[(3-methylphenyl)methylsulfanyl]acetamide is Cc1cccc(CSCC(=O)NCC(C)CC(C)O)c1.
What is the InChIKey of N-(4-hydroxy-2-methylpentyl)-2-[(3-methylphenyl)methylsulfanyl]acetamide?
The InChIKey is JBPCKFLLBLGINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-12-5-4-6-15(8-12)10-20-11-16(19)17-9-13(2)7-14(3)18/h4-6,8,13-14,18H,7,9-11H2,1-3H3,(H,17,19).
What are the key properties of N-(4-hydroxy-2-methylpentyl)-2-[(3-methylphenyl)methylsulfanyl]acetamide?
N-(4-hydroxy-2-methylpentyl)-2-[(3-methylphenyl)methylsulfanyl]acetamide has a molecular weight of 295.45 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-2-methylpentyl)-2-[(3-methylphenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 111447960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).