N-(2-methyl-1-sulfanylpropan-2-yl)-2-sulfanylpentanamide

C9H19NOS2 — CID 87177502

IUPACN-(2-methyl-1-sulfanylpropan-2-yl)-2-sulfanylpentanamide
SMILESCCCC(S)C(=O)NC(C)(C)CS
InChIInChI=1S/C9H19NOS2/c1-4-5-7(13)8(11)10-9(2,3)6-12/h7,12-13H,4-6H2,1-3H3,(H,10,11)
InChIKeyXGVPUNISAJXIJF-UHFFFAOYSA-N
MW221.39 g/mol
LogP1.91
Rot. Bonds5

About N-(2-methyl-1-sulfanylpropan-2-yl)-2-sulfanylpentanamide

N-(2-methyl-1-sulfanylpropan-2-yl)-2-sulfanylpentanamide (PubChem CID 87177502) has the molecular formula C9H19NOS2 and a molecular weight of 221.39 g/mol. Its IUPAC name is N-(2-methyl-1-sulfanylpropan-2-yl)-2-sulfanylpentanamide.

Molecular Properties

Compound NameN-(2-methyl-1-sulfanylpropan-2-yl)-2-sulfanylpentanamide
PubChem CID87177502
Molecular FormulaC9H19NOS2
Molecular Weight221.39 g/mol
Exact Mass221.09
IUPAC NameN-(2-methyl-1-sulfanylpropan-2-yl)-2-sulfanylpentanamide
SMILESCCCC(S)C(=O)NC(C)(C)CS
InChIInChI=1S/C9H19NOS2/c1-4-5-7(13)8(11)10-9(2,3)6-12/h7,12-13H,4-6H2,1-3H3,(H,10,11)
InChIKeyXGVPUNISAJXIJF-UHFFFAOYSA-N
XLogP1.91
TPSA29.10 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.39
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-1-sulfanylpropan-2-yl)-2-sulfanylpentanamide?
The IUPAC name of N-(2-methyl-1-sulfanylpropan-2-yl)-2-sulfanylpentanamide (CID 87177502) is N-(2-methyl-1-sulfanylpropan-2-yl)-2-sulfanylpentanamide.
What is the SMILES notation for N-(2-methyl-1-sulfanylpropan-2-yl)-2-sulfanylpentanamide?
The canonical SMILES for N-(2-methyl-1-sulfanylpropan-2-yl)-2-sulfanylpentanamide is CCCC(S)C(=O)NC(C)(C)CS.
What is the InChIKey of N-(2-methyl-1-sulfanylpropan-2-yl)-2-sulfanylpentanamide?
The InChIKey is XGVPUNISAJXIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NOS2/c1-4-5-7(13)8(11)10-9(2,3)6-12/h7,12-13H,4-6H2,1-3H3,(H,10,11).
What are the key properties of N-(2-methyl-1-sulfanylpropan-2-yl)-2-sulfanylpentanamide?
N-(2-methyl-1-sulfanylpropan-2-yl)-2-sulfanylpentanamide has a molecular weight of 221.39 g/mol, XLogP of 1.91, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-1-sulfanylpropan-2-yl)-2-sulfanylpentanamide is sourced from PubChem (CID 87177502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).