(1S,5S)-2,3,4-trimethyl-7-methylidene-1,5-dithiophen-2-yl-6,8-dioxabicyclo[3.2.1]octane

C18H20O2S2 — CID 44542389

IUPAC(1S,5S)-2,3,4-trimethyl-7-methylidene-1,5-dithiophen-2-yl-6,8-dioxabicyclo[3.2.1]octane
SMILESC=C1O[C@]2(c3cccs3)O[C@@]1(c1cccs1)C(C)C(C)C2C
InChIInChI=1S/C18H20O2S2/c1-11-12(2)17(15-7-5-9-21-15)14(4)19-18(20-17,13(11)3)16-8-6-10-22-16/h5-13H,4H2,1-3H3/t11?,12?,13?,17-,18-/m0/s1
InChIKeyXBHSTPUBCZYBEQ-WGCDDVKFSA-N
MW332.49 g/mol
LogP5.34
Rot. Bonds2

About (1S,5S)-2,3,4-trimethyl-7-methylidene-1,5-dithiophen-2-yl-6,8-dioxabicyclo[3.2.1]octane

(1S,5S)-2,3,4-trimethyl-7-methylidene-1,5-dithiophen-2-yl-6,8-dioxabicyclo[3.2.1]octane (PubChem CID 44542389) has the molecular formula C18H20O2S2 and a molecular weight of 332.49 g/mol. Its IUPAC name is (1S,5S)-2,3,4-trimethyl-7-methylidene-1,5-dithiophen-2-yl-6,8-dioxabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,5S)-2,3,4-trimethyl-7-methylidene-1,5-dithiophen-2-yl-6,8-dioxabicyclo[3.2.1]octane
PubChem CID44542389
Molecular FormulaC18H20O2S2
Molecular Weight332.49 g/mol
Exact Mass332.09
IUPAC Name(1S,5S)-2,3,4-trimethyl-7-methylidene-1,5-dithiophen-2-yl-6,8-dioxabicyclo[3.2.1]octane
SMILESC=C1O[C@]2(c3cccs3)O[C@@]1(c1cccs1)C(C)C(C)C2C
InChIInChI=1S/C18H20O2S2/c1-11-12(2)17(15-7-5-9-21-15)14(4)19-18(20-17,13(11)3)16-8-6-10-22-16/h5-13H,4H2,1-3H3/t11?,12?,13?,17-,18-/m0/s1
InChIKeyXBHSTPUBCZYBEQ-WGCDDVKFSA-N
XLogP5.34
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.49
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,5S)-2,3,4-trimethyl-7-methylidene-1,5-dithiophen-2-yl-6,8-dioxabicyclo[3.2.1]octane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-2,3,4-trimethyl-7-methylidene-1,5-dithiophen-2-yl-6,8-dioxabicyclo[3.2.1]octane?
The IUPAC name of (1S,5S)-2,3,4-trimethyl-7-methylidene-1,5-dithiophen-2-yl-6,8-dioxabicyclo[3.2.1]octane (CID 44542389) is (1S,5S)-2,3,4-trimethyl-7-methylidene-1,5-dithiophen-2-yl-6,8-dioxabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,5S)-2,3,4-trimethyl-7-methylidene-1,5-dithiophen-2-yl-6,8-dioxabicyclo[3.2.1]octane?
The canonical SMILES for (1S,5S)-2,3,4-trimethyl-7-methylidene-1,5-dithiophen-2-yl-6,8-dioxabicyclo[3.2.1]octane is C=C1O[C@]2(c3cccs3)O[C@@]1(c1cccs1)C(C)C(C)C2C.
What is the InChIKey of (1S,5S)-2,3,4-trimethyl-7-methylidene-1,5-dithiophen-2-yl-6,8-dioxabicyclo[3.2.1]octane?
The InChIKey is XBHSTPUBCZYBEQ-WGCDDVKFSA-N. The full InChI is InChI=1S/C18H20O2S2/c1-11-12(2)17(15-7-5-9-21-15)14(4)19-18(20-17,13(11)3)16-8-6-10-22-16/h5-13H,4H2,1-3H3/t11?,12?,13?,17-,18-/m0/s1.
What are the key properties of (1S,5S)-2,3,4-trimethyl-7-methylidene-1,5-dithiophen-2-yl-6,8-dioxabicyclo[3.2.1]octane?
(1S,5S)-2,3,4-trimethyl-7-methylidene-1,5-dithiophen-2-yl-6,8-dioxabicyclo[3.2.1]octane has a molecular weight of 332.49 g/mol, XLogP of 5.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-2,3,4-trimethyl-7-methylidene-1,5-dithiophen-2-yl-6,8-dioxabicyclo[3.2.1]octane is sourced from PubChem (CID 44542389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).