2-sulfanyl-N-(sulfanylmethyl)pentanamide

C6H13NOS2 — CID 86074625

IUPAC2-sulfanyl-N-(sulfanylmethyl)pentanamide
SMILESCCCC(S)C(=O)NCS
InChIInChI=1S/C6H13NOS2/c1-2-3-5(10)6(8)7-4-9/h5,9-10H,2-4H2,1H3,(H,7,8)
InChIKeyDEVHLHNHCDLKBU-UHFFFAOYSA-N
MW179.31 g/mol
LogP1.09
Rot. Bonds4

About 2-sulfanyl-N-(sulfanylmethyl)pentanamide

2-sulfanyl-N-(sulfanylmethyl)pentanamide (PubChem CID 86074625) has the molecular formula C6H13NOS2 and a molecular weight of 179.31 g/mol. Its IUPAC name is 2-sulfanyl-N-(sulfanylmethyl)pentanamide.

Molecular Properties

Compound Name2-sulfanyl-N-(sulfanylmethyl)pentanamide
PubChem CID86074625
Molecular FormulaC6H13NOS2
Molecular Weight179.31 g/mol
Exact Mass179.04
IUPAC Name2-sulfanyl-N-(sulfanylmethyl)pentanamide
SMILESCCCC(S)C(=O)NCS
InChIInChI=1S/C6H13NOS2/c1-2-3-5(10)6(8)7-4-9/h5,9-10H,2-4H2,1H3,(H,7,8)
InChIKeyDEVHLHNHCDLKBU-UHFFFAOYSA-N
XLogP1.09
TPSA29.10 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 51.09
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)butanamide
CID 86074601
(2R)-2,3-dimethyl-N-(sulfanylmethyl)butanamide
CID 163905710
2-methylpropyl 2-sulfanylpentanoate
CID 87341273
N-[(3S,4S)-4-amino-5-cyclohexyl-3-hydroxypentyl]-2-sulfanylpentanamide
CID 88638536
N-(1-methoxypentan-2-yl)-2-sulfanylpropanamide
CID 107030746
butane-1,1-dithiol;bis(2-sulfanylacetic acid)
CID 159854411
1-ethoxybutyl 2-sulfanylpentanoate
CID 18962185
2-(2-sulfanylpropanoylamino)acetic acid
CID 5483
N,N'-bis(2-hydroxyethyl)-2,4-bis(sulfanyl)pentanediamide
CID 23104493
N-hex-1-yn-3-yl-2-sulfanylpropanamide
CID 106229841
methyl 2-sulfanylundecanoate
CID 90343263
2-amino-N-propylpentanamide
CID 43649977

Frequently Asked Questions

What is the IUPAC name of 2-sulfanyl-N-(sulfanylmethyl)pentanamide?
The IUPAC name of 2-sulfanyl-N-(sulfanylmethyl)pentanamide (CID 86074625) is 2-sulfanyl-N-(sulfanylmethyl)pentanamide.
What is the SMILES notation for 2-sulfanyl-N-(sulfanylmethyl)pentanamide?
The canonical SMILES for 2-sulfanyl-N-(sulfanylmethyl)pentanamide is CCCC(S)C(=O)NCS.
What is the InChIKey of 2-sulfanyl-N-(sulfanylmethyl)pentanamide?
The InChIKey is DEVHLHNHCDLKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NOS2/c1-2-3-5(10)6(8)7-4-9/h5,9-10H,2-4H2,1H3,(H,7,8).
What are the key properties of 2-sulfanyl-N-(sulfanylmethyl)pentanamide?
2-sulfanyl-N-(sulfanylmethyl)pentanamide has a molecular weight of 179.31 g/mol, XLogP of 1.09, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanyl-N-(sulfanylmethyl)pentanamide is sourced from PubChem (CID 86074625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).