5,6-di(propan-2-ylidene)-1,4-thiazepane

C11H19NS — CID 90244235

IUPAC5,6-di(propan-2-ylidene)-1,4-thiazepane
SMILESCC(C)=C1CSCCNC1=C(C)C
InChIInChI=1S/C11H19NS/c1-8(2)10-7-13-6-5-12-11(10)9(3)4/h12H,5-7H2,1-4H3
InChIKeyUUFFCPFNXOUHPU-UHFFFAOYSA-N
MW197.35 g/mol
LogP2.95
Rot. Bonds

About 5,6-di(propan-2-ylidene)-1,4-thiazepane

5,6-di(propan-2-ylidene)-1,4-thiazepane (PubChem CID 90244235) has the molecular formula C11H19NS and a molecular weight of 197.35 g/mol. Its IUPAC name is 5,6-di(propan-2-ylidene)-1,4-thiazepane.

Molecular Properties

Compound Name5,6-di(propan-2-ylidene)-1,4-thiazepane
PubChem CID90244235
Molecular FormulaC11H19NS
Molecular Weight197.35 g/mol
Exact Mass197.12
IUPAC Name5,6-di(propan-2-ylidene)-1,4-thiazepane
SMILESCC(C)=C1CSCCNC1=C(C)C
InChIInChI=1S/C11H19NS/c1-8(2)10-7-13-6-5-12-11(10)9(3)4/h12H,5-7H2,1-4H3
InChIKeyUUFFCPFNXOUHPU-UHFFFAOYSA-N
XLogP2.95
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.35
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,6-di(propan-2-ylidene)-1,4-thiazepane?
The IUPAC name of 5,6-di(propan-2-ylidene)-1,4-thiazepane (CID 90244235) is 5,6-di(propan-2-ylidene)-1,4-thiazepane.
What is the SMILES notation for 5,6-di(propan-2-ylidene)-1,4-thiazepane?
The canonical SMILES for 5,6-di(propan-2-ylidene)-1,4-thiazepane is CC(C)=C1CSCCNC1=C(C)C.
What is the InChIKey of 5,6-di(propan-2-ylidene)-1,4-thiazepane?
The InChIKey is UUFFCPFNXOUHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NS/c1-8(2)10-7-13-6-5-12-11(10)9(3)4/h12H,5-7H2,1-4H3.
What are the key properties of 5,6-di(propan-2-ylidene)-1,4-thiazepane?
5,6-di(propan-2-ylidene)-1,4-thiazepane has a molecular weight of 197.35 g/mol, XLogP of 2.95, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-di(propan-2-ylidene)-1,4-thiazepane is sourced from PubChem (CID 90244235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).