4,6,6-trimethyl-3-methylidene-1,4-thiazepane

C9H17NS — CID 123565801

IUPAC4,6,6-trimethyl-3-methylidene-1,4-thiazepane
SMILESC=C1CSCC(C)(C)CN1C
InChIInChI=1S/C9H17NS/c1-8-5-11-7-9(2,3)6-10(8)4/h1,5-7H2,2-4H3
InChIKeyVDYOBWVQEBNCRC-UHFFFAOYSA-N
MW171.31 g/mol
LogP2.20
Rot. Bonds

About 4,6,6-trimethyl-3-methylidene-1,4-thiazepane

4,6,6-trimethyl-3-methylidene-1,4-thiazepane (PubChem CID 123565801) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is 4,6,6-trimethyl-3-methylidene-1,4-thiazepane.

Molecular Properties

Compound Name4,6,6-trimethyl-3-methylidene-1,4-thiazepane
PubChem CID123565801
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC Name4,6,6-trimethyl-3-methylidene-1,4-thiazepane
SMILESC=C1CSCC(C)(C)CN1C
InChIInChI=1S/C9H17NS/c1-8-5-11-7-9(2,3)6-10(8)4/h1,5-7H2,2-4H3
InChIKeyVDYOBWVQEBNCRC-UHFFFAOYSA-N
XLogP2.20
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.31
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-Methyl-3-methylidene-1,4-thiazepane
CID 67978395
4-Methyl-5-methylidene-1,4-thiazepane
CID 90244937
3-ethylsulfanyl-N-methyl-N-propylprop-1-en-2-amine
CID 123421700
4,6,6-Trimethyl-3-(2-methylpropylidene)-1,4-thiazepane
CID 123733861
Ethane;4-methyl-3-methylidene-1,4-thiazepane
CID 144152533
4,6,6-Trimethyl-3-methylidene-1,4-thiazepane 1,1-dioxide
CID 163533328
4-Prop-1-en-2-yl-1,4-thiazepane 1-oxide
CID 168942754
(2S)-N,2-dimethyl-3-methylsulfanyl-N-prop-1-en-2-ylpropan-1-amine
CID 174098200

Frequently Asked Questions

What is the IUPAC name of 4,6,6-trimethyl-3-methylidene-1,4-thiazepane?
The IUPAC name of 4,6,6-trimethyl-3-methylidene-1,4-thiazepane (CID 123565801) is 4,6,6-trimethyl-3-methylidene-1,4-thiazepane.
What is the SMILES notation for 4,6,6-trimethyl-3-methylidene-1,4-thiazepane?
The canonical SMILES for 4,6,6-trimethyl-3-methylidene-1,4-thiazepane is C=C1CSCC(C)(C)CN1C.
What is the InChIKey of 4,6,6-trimethyl-3-methylidene-1,4-thiazepane?
The InChIKey is VDYOBWVQEBNCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NS/c1-8-5-11-7-9(2,3)6-10(8)4/h1,5-7H2,2-4H3.
What are the key properties of 4,6,6-trimethyl-3-methylidene-1,4-thiazepane?
4,6,6-trimethyl-3-methylidene-1,4-thiazepane has a molecular weight of 171.31 g/mol, XLogP of 2.20, 0 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-methylidene-1,4-thiazepane is sourced from PubChem (CID 123565801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).