N,N-diethyl-4-sulfanylbutanamide

C8H17NOS — CID 12749877

IUPACN,N-diethyl-4-sulfanylbutanamide
SMILESCCN(CC)C(=O)CCCS
InChIInChI=1S/C8H17NOS/c1-3-9(4-2)8(10)6-5-7-11/h11H,3-7H2,1-2H3
InChIKeyIDDZRXXGQWOQDG-UHFFFAOYSA-N
MW175.30 g/mol
LogP1.56
Rot. Bonds5

About N,N-diethyl-4-sulfanylbutanamide

N,N-diethyl-4-sulfanylbutanamide (PubChem CID 12749877) has the molecular formula C8H17NOS and a molecular weight of 175.30 g/mol. Its IUPAC name is N,N-diethyl-4-sulfanylbutanamide.

Molecular Properties

Compound NameN,N-diethyl-4-sulfanylbutanamide
PubChem CID12749877
Molecular FormulaC8H17NOS
Molecular Weight175.30 g/mol
Exact Mass175.10
IUPAC NameN,N-diethyl-4-sulfanylbutanamide
SMILESCCN(CC)C(=O)CCCS
InChIInChI=1S/C8H17NOS/c1-3-9(4-2)8(10)6-5-7-11/h11H,3-7H2,1-2H3
InChIKeyIDDZRXXGQWOQDG-UHFFFAOYSA-N
XLogP1.56
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.30
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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,N-diethyl-4-sulfanylbutanamide?
The IUPAC name of N,N-diethyl-4-sulfanylbutanamide (CID 12749877) is N,N-diethyl-4-sulfanylbutanamide.
What is the SMILES notation for N,N-diethyl-4-sulfanylbutanamide?
The canonical SMILES for N,N-diethyl-4-sulfanylbutanamide is CCN(CC)C(=O)CCCS.
What is the InChIKey of N,N-diethyl-4-sulfanylbutanamide?
The InChIKey is IDDZRXXGQWOQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NOS/c1-3-9(4-2)8(10)6-5-7-11/h11H,3-7H2,1-2H3.
What are the key properties of N,N-diethyl-4-sulfanylbutanamide?
N,N-diethyl-4-sulfanylbutanamide has a molecular weight of 175.30 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-sulfanylbutanamide is sourced from PubChem (CID 12749877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).