(4S,4aR,8aR)-2,2-dimethyl-4-propan-2-yl-4,4a,5,7,8,8a-hexahydrothiopyrano[4,3-d][1,3]dioxine

C12H22O2S — CID 118855626

IUPAC(4S,4aR,8aR)-2,2-dimethyl-4-propan-2-yl-4,4a,5,7,8,8a-hexahydrothiopyrano[4,3-d][1,3]dioxine
SMILESCC(C)[C@@H]1OC(C)(C)O[C@@H]2CCSC[C@H]21
InChIInChI=1S/C12H22O2S/c1-8(2)11-9-7-15-6-5-10(9)13-12(3,4)14-11/h8-11H,5-7H2,1-4H3/t9-,10-,11+/m1/s1
InChIKeyAEHSMBUNICYDGR-MXWKQRLJSA-N
MW230.37 g/mol
LogP2.92
Rot. Bonds1

About (4S,4aR,8aR)-2,2-dimethyl-4-propan-2-yl-4,4a,5,7,8,8a-hexahydrothiopyrano[4,3-d][1,3]dioxine

(4S,4aR,8aR)-2,2-dimethyl-4-propan-2-yl-4,4a,5,7,8,8a-hexahydrothiopyrano[4,3-d][1,3]dioxine (PubChem CID 118855626) has the molecular formula C12H22O2S and a molecular weight of 230.37 g/mol. Its IUPAC name is (4S,4aR,8aR)-2,2-dimethyl-4-propan-2-yl-4,4a,5,7,8,8a-hexahydrothiopyrano[4,3-d][1,3]dioxine.

Molecular Properties

Compound Name(4S,4aR,8aR)-2,2-dimethyl-4-propan-2-yl-4,4a,5,7,8,8a-hexahydrothiopyrano[4,3-d][1,3]dioxine
PubChem CID118855626
Molecular FormulaC12H22O2S
Molecular Weight230.37 g/mol
Exact Mass230.13
IUPAC Name(4S,4aR,8aR)-2,2-dimethyl-4-propan-2-yl-4,4a,5,7,8,8a-hexahydrothiopyrano[4,3-d][1,3]dioxine
SMILESCC(C)[C@@H]1OC(C)(C)O[C@@H]2CCSC[C@H]21
InChIInChI=1S/C12H22O2S/c1-8(2)11-9-7-15-6-5-10(9)13-12(3,4)14-11/h8-11H,5-7H2,1-4H3/t9-,10-,11+/m1/s1
InChIKeyAEHSMBUNICYDGR-MXWKQRLJSA-N
XLogP2.92
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.37
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4S,4aR,8aR)-2,2-dimethyl-4-propan-2-yl-4,4a,5,7,8,8a-hexahydrothiopyrano[4,3-d][1,3]dioxine 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 (4S,4aR,8aR)-2,2-dimethyl-4-propan-2-yl-4,4a,5,7,8,8a-hexahydrothiopyrano[4,3-d][1,3]dioxine?
The IUPAC name of (4S,4aR,8aR)-2,2-dimethyl-4-propan-2-yl-4,4a,5,7,8,8a-hexahydrothiopyrano[4,3-d][1,3]dioxine (CID 118855626) is (4S,4aR,8aR)-2,2-dimethyl-4-propan-2-yl-4,4a,5,7,8,8a-hexahydrothiopyrano[4,3-d][1,3]dioxine.
What is the SMILES notation for (4S,4aR,8aR)-2,2-dimethyl-4-propan-2-yl-4,4a,5,7,8,8a-hexahydrothiopyrano[4,3-d][1,3]dioxine?
The canonical SMILES for (4S,4aR,8aR)-2,2-dimethyl-4-propan-2-yl-4,4a,5,7,8,8a-hexahydrothiopyrano[4,3-d][1,3]dioxine is CC(C)[C@@H]1OC(C)(C)O[C@@H]2CCSC[C@H]21.
What is the InChIKey of (4S,4aR,8aR)-2,2-dimethyl-4-propan-2-yl-4,4a,5,7,8,8a-hexahydrothiopyrano[4,3-d][1,3]dioxine?
The InChIKey is AEHSMBUNICYDGR-MXWKQRLJSA-N. The full InChI is InChI=1S/C12H22O2S/c1-8(2)11-9-7-15-6-5-10(9)13-12(3,4)14-11/h8-11H,5-7H2,1-4H3/t9-,10-,11+/m1/s1.
What are the key properties of (4S,4aR,8aR)-2,2-dimethyl-4-propan-2-yl-4,4a,5,7,8,8a-hexahydrothiopyrano[4,3-d][1,3]dioxine?
(4S,4aR,8aR)-2,2-dimethyl-4-propan-2-yl-4,4a,5,7,8,8a-hexahydrothiopyrano[4,3-d][1,3]dioxine has a molecular weight of 230.37 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,8aR)-2,2-dimethyl-4-propan-2-yl-4,4a,5,7,8,8a-hexahydrothiopyrano[4,3-d][1,3]dioxine is sourced from PubChem (CID 118855626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).