3-(cyclohexa-1,5-dien-1-ylsulfanylmethyl)piperidine;ethane

C14H25NS — CID 166104304

IUPAC3-(cyclohexa-1,5-dien-1-ylsulfanylmethyl)piperidine;ethane
SMILESC1=CC(SCC2CCCNC2)=CCC1.CC
InChIInChI=1S/C12H19NS.C2H6/c1-2-6-12(7-3-1)14-10-11-5-4-8-13-9-11;1-2/h2,6-7,11,13H,1,3-5,8-10H2;1-2H3
InChIKeyDELVDQZYPZPWCN-UHFFFAOYSA-N
MW239.43 g/mol
LogP3.98
Rot. Bonds3

About 3-(cyclohexa-1,5-dien-1-ylsulfanylmethyl)piperidine;ethane

3-(cyclohexa-1,5-dien-1-ylsulfanylmethyl)piperidine;ethane (PubChem CID 166104304) has the molecular formula C14H25NS and a molecular weight of 239.43 g/mol. Its IUPAC name is 3-(cyclohexa-1,5-dien-1-ylsulfanylmethyl)piperidine;ethane.

Molecular Properties

Compound Name3-(cyclohexa-1,5-dien-1-ylsulfanylmethyl)piperidine;ethane
PubChem CID166104304
Molecular FormulaC14H25NS
Molecular Weight239.43 g/mol
Exact Mass239.17
IUPAC Name3-(cyclohexa-1,5-dien-1-ylsulfanylmethyl)piperidine;ethane
SMILESC1=CC(SCC2CCCNC2)=CCC1.CC
InChIInChI=1S/C12H19NS.C2H6/c1-2-6-12(7-3-1)14-10-11-5-4-8-13-9-11;1-2/h2,6-7,11,13H,1,3-5,8-10H2;1-2H3
InChIKeyDELVDQZYPZPWCN-UHFFFAOYSA-N
XLogP3.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.43
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(7S)-7-[(Z)-but-2-enyl]-6-methyl-1,4-thiazepane
CID 89575226
3-(1-Cyclohexa-2,4-dien-1-ylsulfanylethyl)piperidine
CID 91246908
N-pentyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine
CID 91300174
4-[(5-methyl-4H-thiopyran-2-yl)methylidene]piperidine
CID 123443076
N-methyl-1-[4-(1-methylpiperidin-4-yl)sulfinylcyclohexa-2,4-dien-1-yl]methanamine
CID 123794773
1-[4-(1-ethylpiperidin-4-yl)sulfinylcyclohexa-2,4-dien-1-yl]-N-methylmethanamine
CID 123881774
3,4,4a,8a-tetrahydro-2H-1,3-benzothiazine
CID 139448440
4-[Cyclohexa-1,5-dien-1-yl(2,3-dihydrothiophen-2-yl)methylidene]piperidine
CID 141793653
(Z)-N-methyl-2-[2-(4-methylcyclohexa-1,5-dien-1-yl)propylsulfanyl]ethenamine;piperidine
CID 141793663
3-(3,4-dihydro-2H-thiopyran-6-yl)piperidine
CID 141821076
3,4-Bis(ethenyl)-1-thia-8-azaspiro[4.5]dec-3-ene
CID 141834193
4-[(1Z)-buta-1,3-dienyl]-3-methyl-2-thia-8-azaspiro[4.5]dec-3-ene;ethane
CID 141908667

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexa-1,5-dien-1-ylsulfanylmethyl)piperidine;ethane?
The IUPAC name of 3-(cyclohexa-1,5-dien-1-ylsulfanylmethyl)piperidine;ethane (CID 166104304) is 3-(cyclohexa-1,5-dien-1-ylsulfanylmethyl)piperidine;ethane.
What is the SMILES notation for 3-(cyclohexa-1,5-dien-1-ylsulfanylmethyl)piperidine;ethane?
The canonical SMILES for 3-(cyclohexa-1,5-dien-1-ylsulfanylmethyl)piperidine;ethane is C1=CC(SCC2CCCNC2)=CCC1.CC.
What is the InChIKey of 3-(cyclohexa-1,5-dien-1-ylsulfanylmethyl)piperidine;ethane?
The InChIKey is DELVDQZYPZPWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NS.C2H6/c1-2-6-12(7-3-1)14-10-11-5-4-8-13-9-11;1-2/h2,6-7,11,13H,1,3-5,8-10H2;1-2H3.
What are the key properties of 3-(cyclohexa-1,5-dien-1-ylsulfanylmethyl)piperidine;ethane?
3-(cyclohexa-1,5-dien-1-ylsulfanylmethyl)piperidine;ethane has a molecular weight of 239.43 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexa-1,5-dien-1-ylsulfanylmethyl)piperidine;ethane is sourced from PubChem (CID 166104304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).