4-methyl-1-(thian-4-yl)azepane

C12H23NS — CID 142101479

IUPAC4-methyl-1-(thian-4-yl)azepane
SMILESCC1CCCN(C2CCSCC2)CC1
InChIInChI=1S/C12H23NS/c1-11-3-2-7-13(8-4-11)12-5-9-14-10-6-12/h11-12H,2-10H2,1H3
InChIKeyLQCDMOAUOQTQBL-UHFFFAOYSA-N
MW213.39 g/mol
LogP3.00
Rot. Bonds1

About 4-methyl-1-(thian-4-yl)azepane

4-methyl-1-(thian-4-yl)azepane (PubChem CID 142101479) has the molecular formula C12H23NS and a molecular weight of 213.39 g/mol. Its IUPAC name is 4-methyl-1-(thian-4-yl)azepane.

Molecular Properties

Compound Name4-methyl-1-(thian-4-yl)azepane
PubChem CID142101479
Molecular FormulaC12H23NS
Molecular Weight213.39 g/mol
Exact Mass213.16
IUPAC Name4-methyl-1-(thian-4-yl)azepane
SMILESCC1CCCN(C2CCSCC2)CC1
InChIInChI=1S/C12H23NS/c1-11-3-2-7-13(8-4-11)12-5-9-14-10-6-12/h11-12H,2-10H2,1H3
InChIKeyLQCDMOAUOQTQBL-UHFFFAOYSA-N
XLogP3.00
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.39
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(thian-4-yl)azepane?
The IUPAC name of 4-methyl-1-(thian-4-yl)azepane (CID 142101479) is 4-methyl-1-(thian-4-yl)azepane.
What is the SMILES notation for 4-methyl-1-(thian-4-yl)azepane?
The canonical SMILES for 4-methyl-1-(thian-4-yl)azepane is CC1CCCN(C2CCSCC2)CC1.
What is the InChIKey of 4-methyl-1-(thian-4-yl)azepane?
The InChIKey is LQCDMOAUOQTQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NS/c1-11-3-2-7-13(8-4-11)12-5-9-14-10-6-12/h11-12H,2-10H2,1H3.
What are the key properties of 4-methyl-1-(thian-4-yl)azepane?
4-methyl-1-(thian-4-yl)azepane has a molecular weight of 213.39 g/mol, XLogP of 3.00, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(thian-4-yl)azepane is sourced from PubChem (CID 142101479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).