4-(2-methylsulfanylcyclohepta-2,4,6-trien-1-yl)piperidine

C13H19NS — CID 142113294

IUPAC4-(2-methylsulfanylcyclohepta-2,4,6-trien-1-yl)piperidine
SMILESCSC1=CC=CC=CC1C1CCNCC1
InChIInChI=1S/C13H19NS/c1-15-13-6-4-2-3-5-12(13)11-7-9-14-10-8-11/h2-6,11-12,14H,7-10H2,1H3
InChIKeyNJPVUCDHUDMBOR-UHFFFAOYSA-N
MW221.37 g/mol
LogP2.98
Rot. Bonds2

About 4-(2-methylsulfanylcyclohepta-2,4,6-trien-1-yl)piperidine

4-(2-methylsulfanylcyclohepta-2,4,6-trien-1-yl)piperidine (PubChem CID 142113294) has the molecular formula C13H19NS and a molecular weight of 221.37 g/mol. Its IUPAC name is 4-(2-methylsulfanylcyclohepta-2,4,6-trien-1-yl)piperidine.

Molecular Properties

Compound Name4-(2-methylsulfanylcyclohepta-2,4,6-trien-1-yl)piperidine
PubChem CID142113294
Molecular FormulaC13H19NS
Molecular Weight221.37 g/mol
Exact Mass221.12
IUPAC Name4-(2-methylsulfanylcyclohepta-2,4,6-trien-1-yl)piperidine
SMILESCSC1=CC=CC=CC1C1CCNCC1
InChIInChI=1S/C13H19NS/c1-15-13-6-4-2-3-5-12(13)11-7-9-14-10-8-11/h2-6,11-12,14H,7-10H2,1H3
InChIKeyNJPVUCDHUDMBOR-UHFFFAOYSA-N
XLogP2.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.37
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(1-Cyclohexa-2,4-dien-1-ylsulfanylethyl)piperidine
CID 91246908
4-(5,5-Dimethylcyclohepta-1,3,6-trien-1-yl)-3-methylpiperidine
CID 141792041
4-methyl-4-[(2E)-3-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]sulfanylpiperidine
CID 142139236
ethane;4-ethyl-3-[(Z)-prop-1-enyl]-1-thia-8-azaspiro[4.5]dec-3-ene
CID 142139244
4-[(Z)-4-methylsulfanylbut-3-en-2-yl]piperidine
CID 142892584
4a,5,6-trimethyl-3,4,5,6-tetrahydro-2H-cyclohepta[b][1,4]thiazine
CID 143083458
4-[(3E)-4-methyl-3-methylsulfanylhexa-1,3,5-trien-2-yl]piperidine
CID 143150989
(2Z,4Z,7Z)-1,6-dimethyl-6-methylsulfanyl-3-piperidin-4-ylcycloocta-2,4,7-triene-1-thiol
CID 143481204
4-[(3Z)-3-methylsulfanylhexa-3,5-dien-2-yl]piperidine
CID 144285072
Ethane;3-ethyl-3-methylpiperidine;1-ethyl-2-methylsulfanylcyclohepta-1,3,5-triene;propane
CID 144347625
4-(Thiophen-3-ylidenemethyl)piperidine
CID 151297893
(3Z,5Z)-4-piperidin-4-ylhepta-3,5-diene-1-thiol
CID 155373333

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylsulfanylcyclohepta-2,4,6-trien-1-yl)piperidine?
The IUPAC name of 4-(2-methylsulfanylcyclohepta-2,4,6-trien-1-yl)piperidine (CID 142113294) is 4-(2-methylsulfanylcyclohepta-2,4,6-trien-1-yl)piperidine.
What is the SMILES notation for 4-(2-methylsulfanylcyclohepta-2,4,6-trien-1-yl)piperidine?
The canonical SMILES for 4-(2-methylsulfanylcyclohepta-2,4,6-trien-1-yl)piperidine is CSC1=CC=CC=CC1C1CCNCC1.
What is the InChIKey of 4-(2-methylsulfanylcyclohepta-2,4,6-trien-1-yl)piperidine?
The InChIKey is NJPVUCDHUDMBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NS/c1-15-13-6-4-2-3-5-12(13)11-7-9-14-10-8-11/h2-6,11-12,14H,7-10H2,1H3.
What are the key properties of 4-(2-methylsulfanylcyclohepta-2,4,6-trien-1-yl)piperidine?
4-(2-methylsulfanylcyclohepta-2,4,6-trien-1-yl)piperidine has a molecular weight of 221.37 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylsulfanylcyclohepta-2,4,6-trien-1-yl)piperidine is sourced from PubChem (CID 142113294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).