3,4-di(propan-2-yl)-1,3-thiazepane

C11H23NS — CID 130277192

IUPAC3,4-di(propan-2-yl)-1,3-thiazepane
SMILESCC(C)C1CCCSCN1C(C)C
InChIInChI=1S/C11H23NS/c1-9(2)11-6-5-7-13-8-12(11)10(3)4/h9-11H,5-8H2,1-4H3
InChIKeyOCQAHAGQFLOOGU-UHFFFAOYSA-N
MW201.38 g/mol
LogP3.21
Rot. Bonds2

About 3,4-di(propan-2-yl)-1,3-thiazepane

3,4-di(propan-2-yl)-1,3-thiazepane (PubChem CID 130277192) has the molecular formula C11H23NS and a molecular weight of 201.38 g/mol. Its IUPAC name is 3,4-di(propan-2-yl)-1,3-thiazepane.

Molecular Properties

Compound Name3,4-di(propan-2-yl)-1,3-thiazepane
PubChem CID130277192
Molecular FormulaC11H23NS
Molecular Weight201.38 g/mol
Exact Mass201.16
IUPAC Name3,4-di(propan-2-yl)-1,3-thiazepane
SMILESCC(C)C1CCCSCN1C(C)C
InChIInChI=1S/C11H23NS/c1-9(2)11-6-5-7-13-8-12(11)10(3)4/h9-11H,5-8H2,1-4H3
InChIKeyOCQAHAGQFLOOGU-UHFFFAOYSA-N
XLogP3.21
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.38
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4-di(propan-2-yl)-1,3-thiazepane?
The IUPAC name of 3,4-di(propan-2-yl)-1,3-thiazepane (CID 130277192) is 3,4-di(propan-2-yl)-1,3-thiazepane.
What is the SMILES notation for 3,4-di(propan-2-yl)-1,3-thiazepane?
The canonical SMILES for 3,4-di(propan-2-yl)-1,3-thiazepane is CC(C)C1CCCSCN1C(C)C.
What is the InChIKey of 3,4-di(propan-2-yl)-1,3-thiazepane?
The InChIKey is OCQAHAGQFLOOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NS/c1-9(2)11-6-5-7-13-8-12(11)10(3)4/h9-11H,5-8H2,1-4H3.
What are the key properties of 3,4-di(propan-2-yl)-1,3-thiazepane?
3,4-di(propan-2-yl)-1,3-thiazepane has a molecular weight of 201.38 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-di(propan-2-yl)-1,3-thiazepane is sourced from PubChem (CID 130277192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).