4-(7-methyl-2,3,4,5-tetrahydrothiepin-2-yl)piperidine

C12H21NS — CID 123393048

IUPAC4-(7-methyl-2,3,4,5-tetrahydrothiepin-2-yl)piperidine
SMILESCC1=CCCCC(C2CCNCC2)S1
InChIInChI=1S/C12H21NS/c1-10-4-2-3-5-12(14-10)11-6-8-13-9-7-11/h4,11-13H,2-3,5-9H2,1H3
InChIKeyQVXNPJCXWCUSMR-UHFFFAOYSA-N
MW211.37 g/mol
LogP3.18
Rot. Bonds1

About 4-(7-methyl-2,3,4,5-tetrahydrothiepin-2-yl)piperidine

4-(7-methyl-2,3,4,5-tetrahydrothiepin-2-yl)piperidine (PubChem CID 123393048) has the molecular formula C12H21NS and a molecular weight of 211.37 g/mol. Its IUPAC name is 4-(7-methyl-2,3,4,5-tetrahydrothiepin-2-yl)piperidine.

Molecular Properties

Compound Name4-(7-methyl-2,3,4,5-tetrahydrothiepin-2-yl)piperidine
PubChem CID123393048
Molecular FormulaC12H21NS
Molecular Weight211.37 g/mol
Exact Mass211.14
IUPAC Name4-(7-methyl-2,3,4,5-tetrahydrothiepin-2-yl)piperidine
SMILESCC1=CCCCC(C2CCNCC2)S1
InChIInChI=1S/C12H21NS/c1-10-4-2-3-5-12(14-10)11-6-8-13-9-7-11/h4,11-13H,2-3,5-9H2,1H3
InChIKeyQVXNPJCXWCUSMR-UHFFFAOYSA-N
XLogP3.18
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.37
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 123222101
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Frequently Asked Questions

What is the IUPAC name of 4-(7-methyl-2,3,4,5-tetrahydrothiepin-2-yl)piperidine?
The IUPAC name of 4-(7-methyl-2,3,4,5-tetrahydrothiepin-2-yl)piperidine (CID 123393048) is 4-(7-methyl-2,3,4,5-tetrahydrothiepin-2-yl)piperidine.
What is the SMILES notation for 4-(7-methyl-2,3,4,5-tetrahydrothiepin-2-yl)piperidine?
The canonical SMILES for 4-(7-methyl-2,3,4,5-tetrahydrothiepin-2-yl)piperidine is CC1=CCCCC(C2CCNCC2)S1.
What is the InChIKey of 4-(7-methyl-2,3,4,5-tetrahydrothiepin-2-yl)piperidine?
The InChIKey is QVXNPJCXWCUSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NS/c1-10-4-2-3-5-12(14-10)11-6-8-13-9-7-11/h4,11-13H,2-3,5-9H2,1H3.
What are the key properties of 4-(7-methyl-2,3,4,5-tetrahydrothiepin-2-yl)piperidine?
4-(7-methyl-2,3,4,5-tetrahydrothiepin-2-yl)piperidine has a molecular weight of 211.37 g/mol, XLogP of 3.18, 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)piperidine is sourced from PubChem (CID 123393048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).