2-sulfanyl-N-(sulfanylmethyl)butanamide

C5H11NOS2 — CID 86074601

IUPAC2-sulfanyl-N-(sulfanylmethyl)butanamide
SMILESCCC(S)C(=O)NCS
InChIInChI=1S/C5H11NOS2/c1-2-4(9)5(7)6-3-8/h4,8-9H,2-3H2,1H3,(H,6,7)
InChIKeyLOWBPLOAXGMVLI-UHFFFAOYSA-N
MW165.28 g/mol
LogP0.70
Rot. Bonds3

About 2-sulfanyl-N-(sulfanylmethyl)butanamide

2-sulfanyl-N-(sulfanylmethyl)butanamide (PubChem CID 86074601) has the molecular formula C5H11NOS2 and a molecular weight of 165.28 g/mol. Its IUPAC name is 2-sulfanyl-N-(sulfanylmethyl)butanamide.

Molecular Properties

Compound Name2-sulfanyl-N-(sulfanylmethyl)butanamide
PubChem CID86074601
Molecular FormulaC5H11NOS2
Molecular Weight165.28 g/mol
Exact Mass165.03
IUPAC Name2-sulfanyl-N-(sulfanylmethyl)butanamide
SMILESCCC(S)C(=O)NCS
InChIInChI=1S/C5H11NOS2/c1-2-4(9)5(7)6-3-8/h4,8-9H,2-3H2,1H3,(H,6,7)
InChIKeyLOWBPLOAXGMVLI-UHFFFAOYSA-N
XLogP0.70
TPSA29.10 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.28
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-sulfanyl-N-(sulfanylmethyl)pentanamide
CID 86074625
2-sulfanylbutanehydrazide
CID 63590292
(2R)-2,3-dimethyl-N-(sulfanylmethyl)butanamide
CID 163905710
2-sulfanylbutanoic acid
CID 159730662
2-sulfanylacetic acid;2-sulfanylbutanoic acid
CID 87126143
N,N'-bis(2-hydroxyethyl)-2,4-bis(sulfanyl)pentanediamide
CID 23104493
2-oxo-3-sulfanylpentanoic acid
CID 19937134
N,2-diethyl-4-sulfanylbutanamide
CID 87450544
2-(2-sulfanylpropanoylamino)acetic acid
CID 5483
N-ethyl-2-[2-(ethylamino)-2-oxo-1-sulfanylethoxy]-2-sulfanylacetamide
CID 86068341
ethane;N-ethyl-2-methylbutanamide
CID 145471862
2-methyl-N-(2-sulfanylethyl)propanamide
CID 23374889

Frequently Asked Questions

What is the IUPAC name of 2-sulfanyl-N-(sulfanylmethyl)butanamide?
The IUPAC name of 2-sulfanyl-N-(sulfanylmethyl)butanamide (CID 86074601) is 2-sulfanyl-N-(sulfanylmethyl)butanamide.
What is the SMILES notation for 2-sulfanyl-N-(sulfanylmethyl)butanamide?
The canonical SMILES for 2-sulfanyl-N-(sulfanylmethyl)butanamide is CCC(S)C(=O)NCS.
What is the InChIKey of 2-sulfanyl-N-(sulfanylmethyl)butanamide?
The InChIKey is LOWBPLOAXGMVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NOS2/c1-2-4(9)5(7)6-3-8/h4,8-9H,2-3H2,1H3,(H,6,7).
What are the key properties of 2-sulfanyl-N-(sulfanylmethyl)butanamide?
2-sulfanyl-N-(sulfanylmethyl)butanamide has a molecular weight of 165.28 g/mol, XLogP of 0.70, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanyl-N-(sulfanylmethyl)butanamide is sourced from PubChem (CID 86074601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).