1-[3,3-bis(ethylsulfanyl)prop-2-enyl]piperidine

C12H23NS2 — CID 10900906

IUPAC1-[3,3-bis(ethylsulfanyl)prop-2-enyl]piperidine
SMILESCCSC(=CCN1CCCCC1)SCC
InChIInChI=1S/C12H23NS2/c1-3-14-12(15-4-2)8-11-13-9-6-5-7-10-13/h8H,3-7,9-11H2,1-2H3
InChIKeyCHLDLFVLNINCTL-UHFFFAOYSA-N
MW245.46 g/mol
LogP3.82
Rot. Bonds6

About 1-[3,3-bis(ethylsulfanyl)prop-2-enyl]piperidine

1-[3,3-bis(ethylsulfanyl)prop-2-enyl]piperidine (PubChem CID 10900906) has the molecular formula C12H23NS2 and a molecular weight of 245.46 g/mol. Its IUPAC name is 1-[3,3-bis(ethylsulfanyl)prop-2-enyl]piperidine.

Molecular Properties

Compound Name1-[3,3-bis(ethylsulfanyl)prop-2-enyl]piperidine
PubChem CID10900906
Molecular FormulaC12H23NS2
Molecular Weight245.46 g/mol
Exact Mass245.13
IUPAC Name1-[3,3-bis(ethylsulfanyl)prop-2-enyl]piperidine
SMILESCCSC(=CCN1CCCCC1)SCC
InChIInChI=1S/C12H23NS2/c1-3-14-12(15-4-2)8-11-13-9-6-5-7-10-13/h8H,3-7,9-11H2,1-2H3
InChIKeyCHLDLFVLNINCTL-UHFFFAOYSA-N
XLogP3.82
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.46
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-Ethenylsulfanylprop-2-enyl)piperidine
CID 68066000
(E)-1-methylsulfanylprop-1-ene;1-prop-2-enylpiperidine
CID 142185314
1-(4-Methyl-1,3-dithiol-2-yl)piperidine
CID 10488297
N-[3,3-bis(ethylsulfanyl)prop-2-enyl]-N-butylbutan-1-amine
CID 10880776
1-(1-Methylsulfanylprop-2-enyl)piperidine
CID 46941589
1-(3-Methylsulfanylbut-2-enyl)piperidine
CID 178170618

Frequently Asked Questions

What is the IUPAC name of 1-[3,3-bis(ethylsulfanyl)prop-2-enyl]piperidine?
The IUPAC name of 1-[3,3-bis(ethylsulfanyl)prop-2-enyl]piperidine (CID 10900906) is 1-[3,3-bis(ethylsulfanyl)prop-2-enyl]piperidine.
What is the SMILES notation for 1-[3,3-bis(ethylsulfanyl)prop-2-enyl]piperidine?
The canonical SMILES for 1-[3,3-bis(ethylsulfanyl)prop-2-enyl]piperidine is CCSC(=CCN1CCCCC1)SCC.
What is the InChIKey of 1-[3,3-bis(ethylsulfanyl)prop-2-enyl]piperidine?
The InChIKey is CHLDLFVLNINCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NS2/c1-3-14-12(15-4-2)8-11-13-9-6-5-7-10-13/h8H,3-7,9-11H2,1-2H3.
What are the key properties of 1-[3,3-bis(ethylsulfanyl)prop-2-enyl]piperidine?
1-[3,3-bis(ethylsulfanyl)prop-2-enyl]piperidine has a molecular weight of 245.46 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-bis(ethylsulfanyl)prop-2-enyl]piperidine is sourced from PubChem (CID 10900906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).