N-tert-butyl-3-sulfanylpropanamide

C7H15NOS — CID 14292941

IUPACN-tert-butyl-3-sulfanylpropanamide
SMILESCC(C)(C)NC(=O)CCS
InChIInChI=1S/C7H15NOS/c1-7(2,3)8-6(9)4-5-10/h10H,4-5H2,1-3H3,(H,8,9)
InChIKeyHVNWEVGCJGXDQQ-UHFFFAOYSA-N
MW161.27 g/mol
LogP1.22
Rot. Bonds2

About N-tert-butyl-3-sulfanylpropanamide

N-tert-butyl-3-sulfanylpropanamide (PubChem CID 14292941) has the molecular formula C7H15NOS and a molecular weight of 161.27 g/mol. Its IUPAC name is N-tert-butyl-3-sulfanylpropanamide.

Molecular Properties

Compound NameN-tert-butyl-3-sulfanylpropanamide
PubChem CID14292941
Molecular FormulaC7H15NOS
Molecular Weight161.27 g/mol
Exact Mass161.09
IUPAC NameN-tert-butyl-3-sulfanylpropanamide
SMILESCC(C)(C)NC(=O)CCS
InChIInChI=1S/C7H15NOS/c1-7(2,3)8-6(9)4-5-10/h10H,4-5H2,1-3H3,(H,8,9)
InChIKeyHVNWEVGCJGXDQQ-UHFFFAOYSA-N
XLogP1.22
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.27
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 21822484
CID 21822484
CID 23104694
CID 23104694
CID 23104699
CID 23104699
CID 23104711
CID 23104711
CID 23104729
CID 23104729
CID 23104736
CID 23104736
CID 23104747
CID 23104747
CID 23104768
CID 23104768

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-sulfanylpropanamide?
The IUPAC name of N-tert-butyl-3-sulfanylpropanamide (CID 14292941) is N-tert-butyl-3-sulfanylpropanamide.
What is the SMILES notation for N-tert-butyl-3-sulfanylpropanamide?
The canonical SMILES for N-tert-butyl-3-sulfanylpropanamide is CC(C)(C)NC(=O)CCS.
What is the InChIKey of N-tert-butyl-3-sulfanylpropanamide?
The InChIKey is HVNWEVGCJGXDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NOS/c1-7(2,3)8-6(9)4-5-10/h10H,4-5H2,1-3H3,(H,8,9).
What are the key properties of N-tert-butyl-3-sulfanylpropanamide?
N-tert-butyl-3-sulfanylpropanamide has a molecular weight of 161.27 g/mol, XLogP of 1.22, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-sulfanylpropanamide is sourced from PubChem (CID 14292941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).