1-(thian-3-ylmethyl)-2-(trifluoromethyl)-1,4-diazepane

C12H21F3N2S — CID 115101692

IUPAC1-(thian-3-ylmethyl)-2-(trifluoromethyl)-1,4-diazepane
SMILESFC(F)(F)C1CNCCCN1CC1CCCSC1
InChIInChI=1S/C12H21F3N2S/c13-12(14,15)11-7-16-4-2-5-17(11)8-10-3-1-6-18-9-10/h10-11,16H,1-9H2
InChIKeyVBMXKCRUKQRMQO-UHFFFAOYSA-N
MW282.38 g/mol
LogP2.36
Rot. Bonds2

About 1-(thian-3-ylmethyl)-2-(trifluoromethyl)-1,4-diazepane

1-(thian-3-ylmethyl)-2-(trifluoromethyl)-1,4-diazepane (PubChem CID 115101692) has the molecular formula C12H21F3N2S and a molecular weight of 282.38 g/mol. Its IUPAC name is 1-(thian-3-ylmethyl)-2-(trifluoromethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(thian-3-ylmethyl)-2-(trifluoromethyl)-1,4-diazepane
PubChem CID115101692
Molecular FormulaC12H21F3N2S
Molecular Weight282.38 g/mol
Exact Mass282.14
IUPAC Name1-(thian-3-ylmethyl)-2-(trifluoromethyl)-1,4-diazepane
SMILESFC(F)(F)C1CNCCCN1CC1CCCSC1
InChIInChI=1S/C12H21F3N2S/c13-12(14,15)11-7-16-4-2-5-17(11)8-10-3-1-6-18-9-10/h10-11,16H,1-9H2
InChIKeyVBMXKCRUKQRMQO-UHFFFAOYSA-N
XLogP2.36
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(thian-3-ylmethyl)-2-(trifluoromethyl)-1,4-diazepane?
The IUPAC name of 1-(thian-3-ylmethyl)-2-(trifluoromethyl)-1,4-diazepane (CID 115101692) is 1-(thian-3-ylmethyl)-2-(trifluoromethyl)-1,4-diazepane.
What is the SMILES notation for 1-(thian-3-ylmethyl)-2-(trifluoromethyl)-1,4-diazepane?
The canonical SMILES for 1-(thian-3-ylmethyl)-2-(trifluoromethyl)-1,4-diazepane is FC(F)(F)C1CNCCCN1CC1CCCSC1.
What is the InChIKey of 1-(thian-3-ylmethyl)-2-(trifluoromethyl)-1,4-diazepane?
The InChIKey is VBMXKCRUKQRMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2S/c13-12(14,15)11-7-16-4-2-5-17(11)8-10-3-1-6-18-9-10/h10-11,16H,1-9H2.
What are the key properties of 1-(thian-3-ylmethyl)-2-(trifluoromethyl)-1,4-diazepane?
1-(thian-3-ylmethyl)-2-(trifluoromethyl)-1,4-diazepane has a molecular weight of 282.38 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thian-3-ylmethyl)-2-(trifluoromethyl)-1,4-diazepane is sourced from PubChem (CID 115101692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).