4-(7-methyl-2,3,4,5-tetrahydrothiepin-2-yl)-1,2,3,6-tetrahydropyridine

C12H19NS — CID 123222101

IUPAC4-(7-methyl-2,3,4,5-tetrahydrothiepin-2-yl)-1,2,3,6-tetrahydropyridine
SMILESCC1=CCCCC(C2=CCNCC2)S1
InChIInChI=1S/C12H19NS/c1-10-4-2-3-5-12(14-10)11-6-8-13-9-7-11/h4,6,12-13H,2-3,5,7-9H2,1H3
InChIKeySWFLIWDTLINGCI-UHFFFAOYSA-N
MW209.36 g/mol
LogP3.10
Rot. Bonds1

About 4-(7-methyl-2,3,4,5-tetrahydrothiepin-2-yl)-1,2,3,6-tetrahydropyridine

4-(7-methyl-2,3,4,5-tetrahydrothiepin-2-yl)-1,2,3,6-tetrahydropyridine (PubChem CID 123222101) has the molecular formula C12H19NS and a molecular weight of 209.36 g/mol. Its IUPAC name is 4-(7-methyl-2,3,4,5-tetrahydrothiepin-2-yl)-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name4-(7-methyl-2,3,4,5-tetrahydrothiepin-2-yl)-1,2,3,6-tetrahydropyridine
PubChem CID123222101
Molecular FormulaC12H19NS
Molecular Weight209.36 g/mol
Exact Mass209.12
IUPAC Name4-(7-methyl-2,3,4,5-tetrahydrothiepin-2-yl)-1,2,3,6-tetrahydropyridine
SMILESCC1=CCCCC(C2=CCNCC2)S1
InChIInChI=1S/C12H19NS/c1-10-4-2-3-5-12(14-10)11-6-8-13-9-7-11/h4,6,12-13H,2-3,5,7-9H2,1H3
InChIKeySWFLIWDTLINGCI-UHFFFAOYSA-N
XLogP3.10
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.36
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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4-(7-Methyl-2,3,4,5-tetrahydrothiepin-2-yl)piperidine
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5-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylprop-1-enyl]-2,3,4,7-tetrahydro-1H-azepine
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CID 144913842
4-(6-methyl-3,4-dihydro-2H-thiopyran-2-yl)-1,2,3,6-tetrahydropyridine
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ethane;4-methyl-N-(2-methylsulfanylethyl)cyclohex-3-en-1-amine
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Frequently Asked Questions

What is the IUPAC name of 4-(7-methyl-2,3,4,5-tetrahydrothiepin-2-yl)-1,2,3,6-tetrahydropyridine?
The IUPAC name of 4-(7-methyl-2,3,4,5-tetrahydrothiepin-2-yl)-1,2,3,6-tetrahydropyridine (CID 123222101) is 4-(7-methyl-2,3,4,5-tetrahydrothiepin-2-yl)-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 4-(7-methyl-2,3,4,5-tetrahydrothiepin-2-yl)-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 4-(7-methyl-2,3,4,5-tetrahydrothiepin-2-yl)-1,2,3,6-tetrahydropyridine is CC1=CCCCC(C2=CCNCC2)S1.
What is the InChIKey of 4-(7-methyl-2,3,4,5-tetrahydrothiepin-2-yl)-1,2,3,6-tetrahydropyridine?
The InChIKey is SWFLIWDTLINGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NS/c1-10-4-2-3-5-12(14-10)11-6-8-13-9-7-11/h4,6,12-13H,2-3,5,7-9H2,1H3.
What are the key properties of 4-(7-methyl-2,3,4,5-tetrahydrothiepin-2-yl)-1,2,3,6-tetrahydropyridine?
4-(7-methyl-2,3,4,5-tetrahydrothiepin-2-yl)-1,2,3,6-tetrahydropyridine has a molecular weight of 209.36 g/mol, XLogP of 3.10, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-methyl-2,3,4,5-tetrahydrothiepin-2-yl)-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 123222101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).