4,6,6-trimethyl-3-(2-methylpropylidene)-1,4-thiazepane

C12H23NS — CID 123733861

IUPAC4,6,6-trimethyl-3-(2-methylpropylidene)-1,4-thiazepane
SMILESCC(C)C=C1CSCC(C)(C)CN1C
InChIInChI=1S/C12H23NS/c1-10(2)6-11-7-14-9-12(3,4)8-13(11)5/h6,10H,7-9H2,1-5H3
InChIKeyIYLZRCRJLBLWLK-UHFFFAOYSA-N
MW213.39 g/mol
LogP3.23
Rot. Bonds1

About 4,6,6-trimethyl-3-(2-methylpropylidene)-1,4-thiazepane

4,6,6-trimethyl-3-(2-methylpropylidene)-1,4-thiazepane (PubChem CID 123733861) has the molecular formula C12H23NS and a molecular weight of 213.39 g/mol. Its IUPAC name is 4,6,6-trimethyl-3-(2-methylpropylidene)-1,4-thiazepane.

Molecular Properties

Compound Name4,6,6-trimethyl-3-(2-methylpropylidene)-1,4-thiazepane
PubChem CID123733861
Molecular FormulaC12H23NS
Molecular Weight213.39 g/mol
Exact Mass213.16
IUPAC Name4,6,6-trimethyl-3-(2-methylpropylidene)-1,4-thiazepane
SMILESCC(C)C=C1CSCC(C)(C)CN1C
InChIInChI=1S/C12H23NS/c1-10(2)6-11-7-14-9-12(3,4)8-13(11)5/h6,10H,7-9H2,1-5H3
InChIKeyIYLZRCRJLBLWLK-UHFFFAOYSA-N
XLogP3.23
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 ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,6,6-trimethyl-3-(2-methylpropylidene)-1,4-thiazepane?
The IUPAC name of 4,6,6-trimethyl-3-(2-methylpropylidene)-1,4-thiazepane (CID 123733861) is 4,6,6-trimethyl-3-(2-methylpropylidene)-1,4-thiazepane.
What is the SMILES notation for 4,6,6-trimethyl-3-(2-methylpropylidene)-1,4-thiazepane?
The canonical SMILES for 4,6,6-trimethyl-3-(2-methylpropylidene)-1,4-thiazepane is CC(C)C=C1CSCC(C)(C)CN1C.
What is the InChIKey of 4,6,6-trimethyl-3-(2-methylpropylidene)-1,4-thiazepane?
The InChIKey is IYLZRCRJLBLWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NS/c1-10(2)6-11-7-14-9-12(3,4)8-13(11)5/h6,10H,7-9H2,1-5H3.
What are the key properties of 4,6,6-trimethyl-3-(2-methylpropylidene)-1,4-thiazepane?
4,6,6-trimethyl-3-(2-methylpropylidene)-1,4-thiazepane has a molecular weight of 213.39 g/mol, XLogP of 3.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,6-trimethyl-3-(2-methylpropylidene)-1,4-thiazepane is sourced from PubChem (CID 123733861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).