3-butylsulfanyl-N,2-dimethylpropanamide

C9H19NOS — CID 58205573

IUPAC3-butylsulfanyl-N,2-dimethylpropanamide
SMILESCCCCSCC(C)C(=O)NC
InChIInChI=1S/C9H19NOS/c1-4-5-6-12-7-8(2)9(11)10-3/h8H,4-7H2,1-3H3,(H,10,11)
InChIKeyJDSTWFNPSPKOFU-UHFFFAOYSA-N
MW189.32 g/mol
LogP1.90
Rot. Bonds6

About 3-butylsulfanyl-N,2-dimethylpropanamide

3-butylsulfanyl-N,2-dimethylpropanamide (PubChem CID 58205573) has the molecular formula C9H19NOS and a molecular weight of 189.32 g/mol. Its IUPAC name is 3-butylsulfanyl-N,2-dimethylpropanamide.

Molecular Properties

Compound Name3-butylsulfanyl-N,2-dimethylpropanamide
PubChem CID58205573
Molecular FormulaC9H19NOS
Molecular Weight189.32 g/mol
Exact Mass189.12
IUPAC Name3-butylsulfanyl-N,2-dimethylpropanamide
SMILESCCCCSCC(C)C(=O)NC
InChIInChI=1S/C9H19NOS/c1-4-5-6-12-7-8(2)9(11)10-3/h8H,4-7H2,1-3H3,(H,10,11)
InChIKeyJDSTWFNPSPKOFU-UHFFFAOYSA-N
XLogP1.90
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.32
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butylsulfanyl-N,2-dimethylpropanamide?
The IUPAC name of 3-butylsulfanyl-N,2-dimethylpropanamide (CID 58205573) is 3-butylsulfanyl-N,2-dimethylpropanamide.
What is the SMILES notation for 3-butylsulfanyl-N,2-dimethylpropanamide?
The canonical SMILES for 3-butylsulfanyl-N,2-dimethylpropanamide is CCCCSCC(C)C(=O)NC.
What is the InChIKey of 3-butylsulfanyl-N,2-dimethylpropanamide?
The InChIKey is JDSTWFNPSPKOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NOS/c1-4-5-6-12-7-8(2)9(11)10-3/h8H,4-7H2,1-3H3,(H,10,11).
What are the key properties of 3-butylsulfanyl-N,2-dimethylpropanamide?
3-butylsulfanyl-N,2-dimethylpropanamide has a molecular weight of 189.32 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylsulfanyl-N,2-dimethylpropanamide is sourced from PubChem (CID 58205573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).