3-methyl-2-sulfanyl-N-(2,3,3-trimethylbutyl)butanamide

C12H25NOS — CID 107034108

IUPAC3-methyl-2-sulfanyl-N-(2,3,3-trimethylbutyl)butanamide
SMILESCC(C)C(S)C(=O)NCC(C)C(C)(C)C
InChIInChI=1S/C12H25NOS/c1-8(2)10(15)11(14)13-7-9(3)12(4,5)6/h8-10,15H,7H2,1-6H3,(H,13,14)
InChIKeyGZLBFHKOQDQAEF-UHFFFAOYSA-N
MW231.40 g/mol
LogP2.74
Rot. Bonds4

About 3-methyl-2-sulfanyl-N-(2,3,3-trimethylbutyl)butanamide

3-methyl-2-sulfanyl-N-(2,3,3-trimethylbutyl)butanamide (PubChem CID 107034108) has the molecular formula C12H25NOS and a molecular weight of 231.40 g/mol. Its IUPAC name is 3-methyl-2-sulfanyl-N-(2,3,3-trimethylbutyl)butanamide.

Molecular Properties

Compound Name3-methyl-2-sulfanyl-N-(2,3,3-trimethylbutyl)butanamide
PubChem CID107034108
Molecular FormulaC12H25NOS
Molecular Weight231.40 g/mol
Exact Mass231.17
IUPAC Name3-methyl-2-sulfanyl-N-(2,3,3-trimethylbutyl)butanamide
SMILESCC(C)C(S)C(=O)NCC(C)C(C)(C)C
InChIInChI=1S/C12H25NOS/c1-8(2)10(15)11(14)13-7-9(3)12(4,5)6/h8-10,15H,7H2,1-6H3,(H,13,14)
InChIKeyGZLBFHKOQDQAEF-UHFFFAOYSA-N
XLogP2.74
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.40
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(methylamino)-N-(2,3,3-trimethylbutyl)propanamide
CID 83143044
N-[(2R)-2,3,3-trimethylbutyl]acetamide
CID 59118608
2-cyano-3-methyl-N-(2,3,3-trimethylbutyl)butanamide
CID 83142651
3-methyl-N-(2-methyl-2-methylsulfonylpropyl)-2-sulfanylbutanamide
CID 107032215
2-oxo-2-(2,3,3-trimethylbutylamino)acetic acid
CID 83143356
2-(N'-hydroxycarbamimidoyl)-N-(2,3,3-trimethylbutyl)butanamide
CID 83143925
1-propan-2-yl-3-(2,3,3-trimethylbutyl)urea
CID 115629659
tert-butyl N-[1-oxo-1-(2,3,3-trimethylbutylamino)propan-2-yl]carbamate
CID 78966459
N-(5-hydroxy-2,2-dimethylpentyl)-3-methyl-2-sulfanylbutanamide
CID 106149644
N-(2,2-difluoro-3-hydroxypropyl)-3-methyl-2-sulfanylbutanamide
CID 106173312
3-amino-2,2,3-trimethyl-N-(2,3,3-trimethylbutyl)butanamide
CID 83142759
3-methyl-N-pentyl-2-sulfanylbutanamide
CID 107020320

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-sulfanyl-N-(2,3,3-trimethylbutyl)butanamide?
The IUPAC name of 3-methyl-2-sulfanyl-N-(2,3,3-trimethylbutyl)butanamide (CID 107034108) is 3-methyl-2-sulfanyl-N-(2,3,3-trimethylbutyl)butanamide.
What is the SMILES notation for 3-methyl-2-sulfanyl-N-(2,3,3-trimethylbutyl)butanamide?
The canonical SMILES for 3-methyl-2-sulfanyl-N-(2,3,3-trimethylbutyl)butanamide is CC(C)C(S)C(=O)NCC(C)C(C)(C)C.
What is the InChIKey of 3-methyl-2-sulfanyl-N-(2,3,3-trimethylbutyl)butanamide?
The InChIKey is GZLBFHKOQDQAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NOS/c1-8(2)10(15)11(14)13-7-9(3)12(4,5)6/h8-10,15H,7H2,1-6H3,(H,13,14).
What are the key properties of 3-methyl-2-sulfanyl-N-(2,3,3-trimethylbutyl)butanamide?
3-methyl-2-sulfanyl-N-(2,3,3-trimethylbutyl)butanamide has a molecular weight of 231.40 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-sulfanyl-N-(2,3,3-trimethylbutyl)butanamide is sourced from PubChem (CID 107034108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).