2-[(4-tert-butylphenyl)methylsulfanyl]-3-methylbutanamide

C16H25NOS — CID 162659113

IUPAC2-[(4-tert-butylphenyl)methylsulfanyl]-3-methylbutanamide
SMILESCC(C)C(SCc1ccc(C(C)(C)C)cc1)C(N)=O
InChIInChI=1S/C16H25NOS/c1-11(2)14(15(17)18)19-10-12-6-8-13(9-7-12)16(3,4)5/h6-9,11,14H,10H2,1-5H3,(H2,17,18)
InChIKeyLHKLXZBYRIGULG-UHFFFAOYSA-N
MW279.45 g/mol
LogP3.73
Rot. Bonds5

About 2-[(4-tert-butylphenyl)methylsulfanyl]-3-methylbutanamide

2-[(4-tert-butylphenyl)methylsulfanyl]-3-methylbutanamide (PubChem CID 162659113) has the molecular formula C16H25NOS and a molecular weight of 279.45 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)methylsulfanyl]-3-methylbutanamide.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)methylsulfanyl]-3-methylbutanamide
PubChem CID162659113
Molecular FormulaC16H25NOS
Molecular Weight279.45 g/mol
Exact Mass279.17
IUPAC Name2-[(4-tert-butylphenyl)methylsulfanyl]-3-methylbutanamide
SMILESCC(C)C(SCc1ccc(C(C)(C)C)cc1)C(N)=O
InChIInChI=1S/C16H25NOS/c1-11(2)14(15(17)18)19-10-12-6-8-13(9-7-12)16(3,4)5/h6-9,11,14H,10H2,1-5H3,(H2,17,18)
InChIKeyLHKLXZBYRIGULG-UHFFFAOYSA-N
XLogP3.73
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-Tert-butylphenyl)sulfanyl]acetamide
CID 975595
(2R)-2-[(4-tert-butylphenyl)methylsulfanyl]-2-phenylacetamide
CID 162649781
(2S)-2-[(4-tert-butylphenyl)methylsulfanyl]-2-phenylacetamide
CID 162657554
2-[(4-Tert-butylphenyl)methylsulfanyl]-2-phenylacetamide
CID 162668169
3-Methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]butanamide
CID 162676787
2-((Di-p-tolylmethyl)sulfinyl)acetamide
CID 76329085
(2S)-2-[(4-tert-butylphenyl)methylsulfinyl]-2-phenylacetamide
CID 162648161
(2R)-2-[(4-tert-butylphenyl)methylsulfinyl]-2-phenylacetamide
CID 162662632
2-[(2-Methylbenzyl)sulfanyl]acetamide
CID 3401385
4,6-diphenyl-3,4-dihydro-2H-thiopyran-3-carboxamide
CID 12459601
2-Benzyl-3-(2-sulfanylethylsulfanyl)propanamide
CID 44370108
2-Benzyl-4-(2-sulfanylethylsulfanyl)butanamide
CID 44370117

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)methylsulfanyl]-3-methylbutanamide?
The IUPAC name of 2-[(4-tert-butylphenyl)methylsulfanyl]-3-methylbutanamide (CID 162659113) is 2-[(4-tert-butylphenyl)methylsulfanyl]-3-methylbutanamide.
What is the SMILES notation for 2-[(4-tert-butylphenyl)methylsulfanyl]-3-methylbutanamide?
The canonical SMILES for 2-[(4-tert-butylphenyl)methylsulfanyl]-3-methylbutanamide is CC(C)C(SCc1ccc(C(C)(C)C)cc1)C(N)=O.
What is the InChIKey of 2-[(4-tert-butylphenyl)methylsulfanyl]-3-methylbutanamide?
The InChIKey is LHKLXZBYRIGULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NOS/c1-11(2)14(15(17)18)19-10-12-6-8-13(9-7-12)16(3,4)5/h6-9,11,14H,10H2,1-5H3,(H2,17,18).
What are the key properties of 2-[(4-tert-butylphenyl)methylsulfanyl]-3-methylbutanamide?
2-[(4-tert-butylphenyl)methylsulfanyl]-3-methylbutanamide has a molecular weight of 279.45 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)methylsulfanyl]-3-methylbutanamide is sourced from PubChem (CID 162659113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).