2-(2,5-dimethylhexan-2-yl)-1,3-thiazepane

C13H27NS — CID 155036175

IUPAC2-(2,5-dimethylhexan-2-yl)-1,3-thiazepane
SMILESCC(C)CCC(C)(C)C1NCCCCS1
InChIInChI=1S/C13H27NS/c1-11(2)7-8-13(3,4)12-14-9-5-6-10-15-12/h11-12,14H,5-10H2,1-4H3
InChIKeySFGQLNMEVIIQLT-UHFFFAOYSA-N
MW229.43 g/mol
LogP3.89
Rot. Bonds4

About 2-(2,5-dimethylhexan-2-yl)-1,3-thiazepane

2-(2,5-dimethylhexan-2-yl)-1,3-thiazepane (PubChem CID 155036175) has the molecular formula C13H27NS and a molecular weight of 229.43 g/mol. Its IUPAC name is 2-(2,5-dimethylhexan-2-yl)-1,3-thiazepane.

Molecular Properties

Compound Name2-(2,5-dimethylhexan-2-yl)-1,3-thiazepane
PubChem CID155036175
Molecular FormulaC13H27NS
Molecular Weight229.43 g/mol
Exact Mass229.19
IUPAC Name2-(2,5-dimethylhexan-2-yl)-1,3-thiazepane
SMILESCC(C)CCC(C)(C)C1NCCCCS1
InChIInChI=1S/C13H27NS/c1-11(2)7-8-13(3,4)12-14-9-5-6-10-15-12/h11-12,14H,5-10H2,1-4H3
InChIKeySFGQLNMEVIIQLT-UHFFFAOYSA-N
XLogP3.89
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.43
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylhexan-2-yl)-1,3-thiazepane?
The IUPAC name of 2-(2,5-dimethylhexan-2-yl)-1,3-thiazepane (CID 155036175) is 2-(2,5-dimethylhexan-2-yl)-1,3-thiazepane.
What is the SMILES notation for 2-(2,5-dimethylhexan-2-yl)-1,3-thiazepane?
The canonical SMILES for 2-(2,5-dimethylhexan-2-yl)-1,3-thiazepane is CC(C)CCC(C)(C)C1NCCCCS1.
What is the InChIKey of 2-(2,5-dimethylhexan-2-yl)-1,3-thiazepane?
The InChIKey is SFGQLNMEVIIQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NS/c1-11(2)7-8-13(3,4)12-14-9-5-6-10-15-12/h11-12,14H,5-10H2,1-4H3.
What are the key properties of 2-(2,5-dimethylhexan-2-yl)-1,3-thiazepane?
2-(2,5-dimethylhexan-2-yl)-1,3-thiazepane has a molecular weight of 229.43 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylhexan-2-yl)-1,3-thiazepane is sourced from PubChem (CID 155036175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).