3-methyl-2-sulfanyl-N-(thian-3-yl)butanamide

C10H19NOS2 — CID 107035774

IUPAC3-methyl-2-sulfanyl-N-(thian-3-yl)butanamide
SMILESCC(C)C(S)C(=O)NC1CCCSC1
InChIInChI=1S/C10H19NOS2/c1-7(2)9(13)10(12)11-8-4-3-5-14-6-8/h7-9,13H,3-6H2,1-2H3,(H,11,12)
InChIKeyYFRJRVMCSWUMHY-UHFFFAOYSA-N
MW233.40 g/mol
LogP1.95
Rot. Bonds3

About 3-methyl-2-sulfanyl-N-(thian-3-yl)butanamide

3-methyl-2-sulfanyl-N-(thian-3-yl)butanamide (PubChem CID 107035774) has the molecular formula C10H19NOS2 and a molecular weight of 233.40 g/mol. Its IUPAC name is 3-methyl-2-sulfanyl-N-(thian-3-yl)butanamide.

Molecular Properties

Compound Name3-methyl-2-sulfanyl-N-(thian-3-yl)butanamide
PubChem CID107035774
Molecular FormulaC10H19NOS2
Molecular Weight233.40 g/mol
Exact Mass233.09
IUPAC Name3-methyl-2-sulfanyl-N-(thian-3-yl)butanamide
SMILESCC(C)C(S)C(=O)NC1CCCSC1
InChIInChI=1S/C10H19NOS2/c1-7(2)9(13)10(12)11-8-4-3-5-14-6-8/h7-9,13H,3-6H2,1-2H3,(H,11,12)
InChIKeyYFRJRVMCSWUMHY-UHFFFAOYSA-N
XLogP1.95
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.40
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-(thian-3-yl)propanamide
CID 115674781
(2S)-2-amino-N-(thian-3-yl)butanamide
CID 103797750
2-(aminomethyl)-4-methyl-N-(thian-3-yl)pentanamide
CID 115740731
2-fluoro-3-methyl-N-(thiolan-3-yl)butanamide
CID 130694647
4-methyl-2-methylidene-N-(thian-3-yl)pentanamide
CID 136571066
2-cyclopropyl-N-(thiolan-3-yl)propanamide
CID 127000268
tert-butyl N-(thian-3-yl)carbamate
CID 14024569
N'-hydroxy-2-(thian-3-ylamino)propanimidamide
CID 104870628
N-propan-2-yl-2-(thian-3-ylamino)acetamide
CID 62871240
2-(tert-butylamino)-N-(thian-3-yl)acetamide
CID 115674777
N-(2-aminocyclohexyl)-3-methyl-2-sulfanylbutanamide
CID 107024124
3-methyl-N-(2-methylcycloheptyl)-2-sulfanylbutanamide
CID 107031478

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-sulfanyl-N-(thian-3-yl)butanamide?
The IUPAC name of 3-methyl-2-sulfanyl-N-(thian-3-yl)butanamide (CID 107035774) is 3-methyl-2-sulfanyl-N-(thian-3-yl)butanamide.
What is the SMILES notation for 3-methyl-2-sulfanyl-N-(thian-3-yl)butanamide?
The canonical SMILES for 3-methyl-2-sulfanyl-N-(thian-3-yl)butanamide is CC(C)C(S)C(=O)NC1CCCSC1.
What is the InChIKey of 3-methyl-2-sulfanyl-N-(thian-3-yl)butanamide?
The InChIKey is YFRJRVMCSWUMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NOS2/c1-7(2)9(13)10(12)11-8-4-3-5-14-6-8/h7-9,13H,3-6H2,1-2H3,(H,11,12).
What are the key properties of 3-methyl-2-sulfanyl-N-(thian-3-yl)butanamide?
3-methyl-2-sulfanyl-N-(thian-3-yl)butanamide has a molecular weight of 233.40 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-sulfanyl-N-(thian-3-yl)butanamide is sourced from PubChem (CID 107035774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).