N-butyl-N-[3-(trimethyl-λ4-sulfanyl)propyl]prop-2-enamide

C13H27NOS — CID 155069923

IUPACN-butyl-N-[3-(trimethyl-λ4-sulfanyl)propyl]prop-2-enamide
SMILESC=CC(=O)N(CCCC)CCCS(C)(C)C
InChIInChI=1S/C13H27NOS/c1-6-8-10-14(13(15)7-2)11-9-12-16(3,4)5/h7H,2,6,8-12H2,1,3-5H3
InChIKeyLWBHAVYYUWBZAW-UHFFFAOYSA-N
MW245.43 g/mol
LogP2.89
Rot. Bonds8

About N-butyl-N-[3-(trimethyl-λ4-sulfanyl)propyl]prop-2-enamide

N-butyl-N-[3-(trimethyl-λ4-sulfanyl)propyl]prop-2-enamide (PubChem CID 155069923) has the molecular formula C13H27NOS and a molecular weight of 245.43 g/mol. Its IUPAC name is N-butyl-N-[3-(trimethyl-λ4-sulfanyl)propyl]prop-2-enamide.

Molecular Properties

Compound NameN-butyl-N-[3-(trimethyl-λ4-sulfanyl)propyl]prop-2-enamide
PubChem CID155069923
Molecular FormulaC13H27NOS
Molecular Weight245.43 g/mol
Exact Mass245.18
IUPAC NameN-butyl-N-[3-(trimethyl-λ4-sulfanyl)propyl]prop-2-enamide
SMILESC=CC(=O)N(CCCC)CCCS(C)(C)C
InChIInChI=1S/C13H27NOS/c1-6-8-10-14(13(15)7-2)11-9-12-16(3,4)5/h7H,2,6,8-12H2,1,3-5H3
InChIKeyLWBHAVYYUWBZAW-UHFFFAOYSA-N
XLogP2.89
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.43
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[3-(trimethyl-λ4-sulfanyl)propyl]prop-2-enamide?
The IUPAC name of N-butyl-N-[3-(trimethyl-λ4-sulfanyl)propyl]prop-2-enamide (CID 155069923) is N-butyl-N-[3-(trimethyl-λ4-sulfanyl)propyl]prop-2-enamide.
What is the SMILES notation for N-butyl-N-[3-(trimethyl-λ4-sulfanyl)propyl]prop-2-enamide?
The canonical SMILES for N-butyl-N-[3-(trimethyl-λ4-sulfanyl)propyl]prop-2-enamide is C=CC(=O)N(CCCC)CCCS(C)(C)C.
What is the InChIKey of N-butyl-N-[3-(trimethyl-λ4-sulfanyl)propyl]prop-2-enamide?
The InChIKey is LWBHAVYYUWBZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NOS/c1-6-8-10-14(13(15)7-2)11-9-12-16(3,4)5/h7H,2,6,8-12H2,1,3-5H3.
What are the key properties of N-butyl-N-[3-(trimethyl-λ4-sulfanyl)propyl]prop-2-enamide?
N-butyl-N-[3-(trimethyl-λ4-sulfanyl)propyl]prop-2-enamide has a molecular weight of 245.43 g/mol, XLogP of 2.89, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[3-(trimethyl-λ4-sulfanyl)propyl]prop-2-enamide is sourced from PubChem (CID 155069923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).