N-ethyl-3-sulfanyl-2-(sulfanylmethyl)propanamide

C6H13NOS2 — CID 23104528

IUPACN-ethyl-3-sulfanyl-2-(sulfanylmethyl)propanamide
SMILESCCNC(=O)C(CS)CS
InChIInChI=1S/C6H13NOS2/c1-2-7-6(8)5(3-9)4-10/h5,9-10H,2-4H2,1H3,(H,7,8)
InChIKeyVMHZGBPCHFAIBI-UHFFFAOYSA-N
MW179.31 g/mol
LogP0.60
Rot. Bonds4

About N-ethyl-3-sulfanyl-2-(sulfanylmethyl)propanamide

N-ethyl-3-sulfanyl-2-(sulfanylmethyl)propanamide (PubChem CID 23104528) has the molecular formula C6H13NOS2 and a molecular weight of 179.31 g/mol. Its IUPAC name is N-ethyl-3-sulfanyl-2-(sulfanylmethyl)propanamide.

Molecular Properties

Compound NameN-ethyl-3-sulfanyl-2-(sulfanylmethyl)propanamide
PubChem CID23104528
Molecular FormulaC6H13NOS2
Molecular Weight179.31 g/mol
Exact Mass179.04
IUPAC NameN-ethyl-3-sulfanyl-2-(sulfanylmethyl)propanamide
SMILESCCNC(=O)C(CS)CS
InChIInChI=1S/C6H13NOS2/c1-2-7-6(8)5(3-9)4-10/h5,9-10H,2-4H2,1H3,(H,7,8)
InChIKeyVMHZGBPCHFAIBI-UHFFFAOYSA-N
XLogP0.60
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 ≤ 50.60
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-ethyl-3-sulfanyl-2-(sulfanylmethyl)propanamide?
The IUPAC name of N-ethyl-3-sulfanyl-2-(sulfanylmethyl)propanamide (CID 23104528) is N-ethyl-3-sulfanyl-2-(sulfanylmethyl)propanamide.
What is the SMILES notation for N-ethyl-3-sulfanyl-2-(sulfanylmethyl)propanamide?
The canonical SMILES for N-ethyl-3-sulfanyl-2-(sulfanylmethyl)propanamide is CCNC(=O)C(CS)CS.
What is the InChIKey of N-ethyl-3-sulfanyl-2-(sulfanylmethyl)propanamide?
The InChIKey is VMHZGBPCHFAIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NOS2/c1-2-7-6(8)5(3-9)4-10/h5,9-10H,2-4H2,1H3,(H,7,8).
What are the key properties of N-ethyl-3-sulfanyl-2-(sulfanylmethyl)propanamide?
N-ethyl-3-sulfanyl-2-(sulfanylmethyl)propanamide has a molecular weight of 179.31 g/mol, XLogP of 0.60, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-sulfanyl-2-(sulfanylmethyl)propanamide is sourced from PubChem (CID 23104528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).