2-[2-(3-cyclohexa-1,3,4-trien-1-ylpropylsulfanyl)cyclohexyl]piperidine

C20H31NS — CID 142160708

IUPAC2-[2-(3-cyclohexa-1,3,4-trien-1-ylpropylsulfanyl)cyclohexyl]piperidine
SMILESC1=CC=C(CCCSC2CCCCC2C2CCCCN2)CC=1
InChIInChI=1S/C20H31NS/c1-2-9-17(10-3-1)11-8-16-22-20-14-5-4-12-18(20)19-13-6-7-15-21-19/h2-3,9,18-21H,4-8,10-16H2
InChIKeyBUBHRGCUHKKOSG-UHFFFAOYSA-N
MW317.54 g/mol
LogP5.24
Rot. Bonds6

About 2-[2-(3-cyclohexa-1,3,4-trien-1-ylpropylsulfanyl)cyclohexyl]piperidine

2-[2-(3-cyclohexa-1,3,4-trien-1-ylpropylsulfanyl)cyclohexyl]piperidine (PubChem CID 142160708) has the molecular formula C20H31NS and a molecular weight of 317.54 g/mol. Its IUPAC name is 2-[2-(3-cyclohexa-1,3,4-trien-1-ylpropylsulfanyl)cyclohexyl]piperidine.

Molecular Properties

Compound Name2-[2-(3-cyclohexa-1,3,4-trien-1-ylpropylsulfanyl)cyclohexyl]piperidine
PubChem CID142160708
Molecular FormulaC20H31NS
Molecular Weight317.54 g/mol
Exact Mass317.22
IUPAC Name2-[2-(3-cyclohexa-1,3,4-trien-1-ylpropylsulfanyl)cyclohexyl]piperidine
SMILESC1=CC=C(CCCSC2CCCCC2C2CCCCN2)CC=1
InChIInChI=1S/C20H31NS/c1-2-9-17(10-3-1)11-8-16-22-20-14-5-4-12-18(20)19-13-6-7-15-21-19/h2-3,9,18-21H,4-8,10-16H2
InChIKeyBUBHRGCUHKKOSG-UHFFFAOYSA-N
XLogP5.24
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.54
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4,9-dimethyl-4,4a,5,6,7,7b,8,9,11a,12c-decahydro-3H-[1]benzothiolo[3,2-c]carbazole
CID 71234797
N-[2-(3-methylsulfanyl-1,2,8,9,10,10a-hexahydrobenzo[8]annulen-7-yl)ethyl]propan-2-amine
CID 123952870
1-[5-cyclohexa-2,4-dien-1-yl-6-(2,3,4,5,6,7-hexahydro-1-benzothiophen-2-yl)piperidin-3-yl]-N-methylethanamine
CID 156315940
3-Cyclohexa-2,4-dien-1-yl-6-methyl-2-(2,3,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,3,6-tetrahydropyridine
CID 156315946
5-Cyclohexyl-3-propan-2-yl-2-(2,3,6,7-tetrahydro-1-benzothiophen-2-yl)piperidine
CID 156315973
3-(4a,5a,8,9,9a,9b-Hexahydrodibenzothiophen-4-yl)-6-cyclohexa-1,5-dien-1-yl-2-propan-2-ylpiperidine
CID 156316091
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]thian-3-amine
CID 103277118
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]thian-4-amine
CID 103277119
2-(3,5-Dimethylcyclohex-3-en-1-yl)-4-methyl-1,3-thiazinane
CID 103277781
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-methylsulfanylcyclohexan-1-amine
CID 105867726
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methylsulfanylcyclohexan-1-amine
CID 105868928
1-(cycloocten-1-yl)-N-ethyl-2-(thian-4-yl)ethanamine
CID 106656911

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-cyclohexa-1,3,4-trien-1-ylpropylsulfanyl)cyclohexyl]piperidine?
The IUPAC name of 2-[2-(3-cyclohexa-1,3,4-trien-1-ylpropylsulfanyl)cyclohexyl]piperidine (CID 142160708) is 2-[2-(3-cyclohexa-1,3,4-trien-1-ylpropylsulfanyl)cyclohexyl]piperidine.
What is the SMILES notation for 2-[2-(3-cyclohexa-1,3,4-trien-1-ylpropylsulfanyl)cyclohexyl]piperidine?
The canonical SMILES for 2-[2-(3-cyclohexa-1,3,4-trien-1-ylpropylsulfanyl)cyclohexyl]piperidine is C1=CC=C(CCCSC2CCCCC2C2CCCCN2)CC=1.
What is the InChIKey of 2-[2-(3-cyclohexa-1,3,4-trien-1-ylpropylsulfanyl)cyclohexyl]piperidine?
The InChIKey is BUBHRGCUHKKOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NS/c1-2-9-17(10-3-1)11-8-16-22-20-14-5-4-12-18(20)19-13-6-7-15-21-19/h2-3,9,18-21H,4-8,10-16H2.
What are the key properties of 2-[2-(3-cyclohexa-1,3,4-trien-1-ylpropylsulfanyl)cyclohexyl]piperidine?
2-[2-(3-cyclohexa-1,3,4-trien-1-ylpropylsulfanyl)cyclohexyl]piperidine has a molecular weight of 317.54 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-cyclohexa-1,3,4-trien-1-ylpropylsulfanyl)cyclohexyl]piperidine is sourced from PubChem (CID 142160708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).