2-[(3-methylphenyl)methylsulfanyl]-N-(3-methyl-2-propan-2-ylbutyl)acetamide

C18H29NOS — CID 102914560

IUPAC2-[(3-methylphenyl)methylsulfanyl]-N-(3-methyl-2-propan-2-ylbutyl)acetamide
SMILESCc1cccc(CSCC(=O)NCC(C(C)C)C(C)C)c1
InChIInChI=1S/C18H29NOS/c1-13(2)17(14(3)4)10-19-18(20)12-21-11-16-8-6-7-15(5)9-16/h6-9,13-14,17H,10-12H2,1-5H3,(H,19,20)
InChIKeyYEQHZUIHSBMANH-UHFFFAOYSA-N
MW307.50 g/mol
LogP4.27
Rot. Bonds8

About 2-[(3-methylphenyl)methylsulfanyl]-N-(3-methyl-2-propan-2-ylbutyl)acetamide

2-[(3-methylphenyl)methylsulfanyl]-N-(3-methyl-2-propan-2-ylbutyl)acetamide (PubChem CID 102914560) has the molecular formula C18H29NOS and a molecular weight of 307.50 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methylsulfanyl]-N-(3-methyl-2-propan-2-ylbutyl)acetamide.

Molecular Properties

Compound Name2-[(3-methylphenyl)methylsulfanyl]-N-(3-methyl-2-propan-2-ylbutyl)acetamide
PubChem CID102914560
Molecular FormulaC18H29NOS
Molecular Weight307.50 g/mol
Exact Mass307.20
IUPAC Name2-[(3-methylphenyl)methylsulfanyl]-N-(3-methyl-2-propan-2-ylbutyl)acetamide
SMILESCc1cccc(CSCC(=O)NCC(C(C)C)C(C)C)c1
InChIInChI=1S/C18H29NOS/c1-13(2)17(14(3)4)10-19-18(20)12-21-11-16-8-6-7-15(5)9-16/h6-9,13-14,17H,10-12H2,1-5H3,(H,19,20)
InChIKeyYEQHZUIHSBMANH-UHFFFAOYSA-N
XLogP4.27
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.50
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-hydroxy-2-methylpentyl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 111447960
N-(3,3-difluoro-2-hydroxypropyl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 103769975
N-(3-methylbutan-2-yl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 78786783
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
N-[3-(methylamino)propyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 119432009
(2S)-2-hydroxy-4-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 107834203
2-[(3-methylphenyl)methylsulfanyl]-N-(pyridin-4-ylmethyl)acetamide
CID 47099586
3-methyl-2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]pentanamide
CID 86976228
(2S)-2-amino-5-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]pentanoic acid
CID 167866436
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide;hydrochloride
CID 120946086
2-methyl-N-[3-[[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]methyl]phenyl]butanamide
CID 55749580

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methylsulfanyl]-N-(3-methyl-2-propan-2-ylbutyl)acetamide?
The IUPAC name of 2-[(3-methylphenyl)methylsulfanyl]-N-(3-methyl-2-propan-2-ylbutyl)acetamide (CID 102914560) is 2-[(3-methylphenyl)methylsulfanyl]-N-(3-methyl-2-propan-2-ylbutyl)acetamide.
What is the SMILES notation for 2-[(3-methylphenyl)methylsulfanyl]-N-(3-methyl-2-propan-2-ylbutyl)acetamide?
The canonical SMILES for 2-[(3-methylphenyl)methylsulfanyl]-N-(3-methyl-2-propan-2-ylbutyl)acetamide is Cc1cccc(CSCC(=O)NCC(C(C)C)C(C)C)c1.
What is the InChIKey of 2-[(3-methylphenyl)methylsulfanyl]-N-(3-methyl-2-propan-2-ylbutyl)acetamide?
The InChIKey is YEQHZUIHSBMANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NOS/c1-13(2)17(14(3)4)10-19-18(20)12-21-11-16-8-6-7-15(5)9-16/h6-9,13-14,17H,10-12H2,1-5H3,(H,19,20).
What are the key properties of 2-[(3-methylphenyl)methylsulfanyl]-N-(3-methyl-2-propan-2-ylbutyl)acetamide?
2-[(3-methylphenyl)methylsulfanyl]-N-(3-methyl-2-propan-2-ylbutyl)acetamide has a molecular weight of 307.50 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methylsulfanyl]-N-(3-methyl-2-propan-2-ylbutyl)acetamide is sourced from PubChem (CID 102914560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).