N,N-bis(butylsulfanylmethyl)prop-2-enamide

C13H25NOS2 — CID 57094170

IUPACN,N-bis(butylsulfanylmethyl)prop-2-enamide
SMILESC=CC(=O)N(CSCCCC)CSCCCC
InChIInChI=1S/C13H25NOS2/c1-4-7-9-16-11-14(13(15)6-3)12-17-10-8-5-2/h6H,3-5,7-12H2,1-2H3
InChIKeyAUYYWKQQFZMPCL-UHFFFAOYSA-N
MW275.48 g/mol
LogP3.98
Rot. Bonds11

About N,N-bis(butylsulfanylmethyl)prop-2-enamide

N,N-bis(butylsulfanylmethyl)prop-2-enamide (PubChem CID 57094170) has the molecular formula C13H25NOS2 and a molecular weight of 275.48 g/mol. Its IUPAC name is N,N-bis(butylsulfanylmethyl)prop-2-enamide.

Molecular Properties

Compound NameN,N-bis(butylsulfanylmethyl)prop-2-enamide
PubChem CID57094170
Molecular FormulaC13H25NOS2
Molecular Weight275.48 g/mol
Exact Mass275.14
IUPAC NameN,N-bis(butylsulfanylmethyl)prop-2-enamide
SMILESC=CC(=O)N(CSCCCC)CSCCCC
InChIInChI=1S/C13H25NOS2/c1-4-7-9-16-11-14(13(15)6-3)12-17-10-8-5-2/h6H,3-5,7-12H2,1-2H3
InChIKeyAUYYWKQQFZMPCL-UHFFFAOYSA-N
XLogP3.98
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.48
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(butylsulfanylmethyl)prop-2-enamide?
The IUPAC name of N,N-bis(butylsulfanylmethyl)prop-2-enamide (CID 57094170) is N,N-bis(butylsulfanylmethyl)prop-2-enamide.
What is the SMILES notation for N,N-bis(butylsulfanylmethyl)prop-2-enamide?
The canonical SMILES for N,N-bis(butylsulfanylmethyl)prop-2-enamide is C=CC(=O)N(CSCCCC)CSCCCC.
What is the InChIKey of N,N-bis(butylsulfanylmethyl)prop-2-enamide?
The InChIKey is AUYYWKQQFZMPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NOS2/c1-4-7-9-16-11-14(13(15)6-3)12-17-10-8-5-2/h6H,3-5,7-12H2,1-2H3.
What are the key properties of N,N-bis(butylsulfanylmethyl)prop-2-enamide?
N,N-bis(butylsulfanylmethyl)prop-2-enamide has a molecular weight of 275.48 g/mol, XLogP of 3.98, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(butylsulfanylmethyl)prop-2-enamide is sourced from PubChem (CID 57094170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).