N-[3,3-bis(ethylsulfanyl)prop-2-enyl]-N-butylbutan-1-amine

C15H31NS2 — CID 10880776

IUPACN-[3,3-bis(ethylsulfanyl)prop-2-enyl]-N-butylbutan-1-amine
SMILESCCCCN(CC=C(SCC)SCC)CCCC
InChIInChI=1S/C15H31NS2/c1-5-9-12-16(13-10-6-2)14-11-15(17-7-3)18-8-4/h11H,5-10,12-14H2,1-4H3
InChIKeyKGQUOOVQWTXJFW-UHFFFAOYSA-N
MW289.55 g/mol
LogP5.24
Rot. Bonds12

About N-[3,3-bis(ethylsulfanyl)prop-2-enyl]-N-butylbutan-1-amine

N-[3,3-bis(ethylsulfanyl)prop-2-enyl]-N-butylbutan-1-amine (PubChem CID 10880776) has the molecular formula C15H31NS2 and a molecular weight of 289.55 g/mol. Its IUPAC name is N-[3,3-bis(ethylsulfanyl)prop-2-enyl]-N-butylbutan-1-amine.

Molecular Properties

Compound NameN-[3,3-bis(ethylsulfanyl)prop-2-enyl]-N-butylbutan-1-amine
PubChem CID10880776
Molecular FormulaC15H31NS2
Molecular Weight289.55 g/mol
Exact Mass289.19
IUPAC NameN-[3,3-bis(ethylsulfanyl)prop-2-enyl]-N-butylbutan-1-amine
SMILESCCCCN(CC=C(SCC)SCC)CCCC
InChIInChI=1S/C15H31NS2/c1-5-9-12-16(13-10-6-2)14-11-15(17-7-3)18-8-4/h11H,5-10,12-14H2,1-4H3
InChIKeyKGQUOOVQWTXJFW-UHFFFAOYSA-N
XLogP5.24
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.55
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N,N-diethyl-2,3,3-tris(methylsulfanyl)prop-2-en-1-amine
CID 11172780
1-[3,3-Bis(ethylsulfanyl)prop-2-enyl]piperidine
CID 10900906
N,N-diethyl-3,3-bis(ethylsulfanyl)prop-2-en-1-amine
CID 10911463
3,3-bis(ethylsulfanyl)-N,N-dimethylprop-2-en-1-amine
CID 10965650
3,3-bis(ethylsulfanyl)-N,N-bis(prop-2-enyl)prop-2-en-1-amine
CID 11032546
1-[3,3-Bis(ethylsulfanyl)prop-2-enyl]pyrrolidine
CID 11075262

Frequently Asked Questions

What is the IUPAC name of N-[3,3-bis(ethylsulfanyl)prop-2-enyl]-N-butylbutan-1-amine?
The IUPAC name of N-[3,3-bis(ethylsulfanyl)prop-2-enyl]-N-butylbutan-1-amine (CID 10880776) is N-[3,3-bis(ethylsulfanyl)prop-2-enyl]-N-butylbutan-1-amine.
What is the SMILES notation for N-[3,3-bis(ethylsulfanyl)prop-2-enyl]-N-butylbutan-1-amine?
The canonical SMILES for N-[3,3-bis(ethylsulfanyl)prop-2-enyl]-N-butylbutan-1-amine is CCCCN(CC=C(SCC)SCC)CCCC.
What is the InChIKey of N-[3,3-bis(ethylsulfanyl)prop-2-enyl]-N-butylbutan-1-amine?
The InChIKey is KGQUOOVQWTXJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NS2/c1-5-9-12-16(13-10-6-2)14-11-15(17-7-3)18-8-4/h11H,5-10,12-14H2,1-4H3.
What are the key properties of N-[3,3-bis(ethylsulfanyl)prop-2-enyl]-N-butylbutan-1-amine?
N-[3,3-bis(ethylsulfanyl)prop-2-enyl]-N-butylbutan-1-amine has a molecular weight of 289.55 g/mol, XLogP of 5.24, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,3-bis(ethylsulfanyl)prop-2-enyl]-N-butylbutan-1-amine is sourced from PubChem (CID 10880776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).