(2R,4aR,10bR)-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-thiochromeno[4,3-b]pyran

C15H20OS — CID 11218879

IUPAC(2R,4aR,10bR)-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-thiochromeno[4,3-b]pyran
SMILESC[C@@H]1CC[C@@H]2[C@@H](O1)c1ccccc1SC2(C)C
InChIInChI=1S/C15H20OS/c1-10-8-9-12-14(16-10)11-6-4-5-7-13(11)17-15(12,2)3/h4-7,10,12,14H,8-9H2,1-3H3/t10-,12-,14+/m1/s1
InChIKeyLMHJLKCQACOSGB-QKCSRTOESA-N
MW248.39 g/mol
LogP4.43
Rot. Bonds

About (2R,4aR,10bR)-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-thiochromeno[4,3-b]pyran

(2R,4aR,10bR)-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-thiochromeno[4,3-b]pyran (PubChem CID 11218879) has the molecular formula C15H20OS and a molecular weight of 248.39 g/mol. Its IUPAC name is (2R,4aR,10bR)-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-thiochromeno[4,3-b]pyran.

Molecular Properties

Compound Name(2R,4aR,10bR)-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-thiochromeno[4,3-b]pyran
PubChem CID11218879
Molecular FormulaC15H20OS
Molecular Weight248.39 g/mol
Exact Mass248.12
IUPAC Name(2R,4aR,10bR)-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-thiochromeno[4,3-b]pyran
SMILESC[C@@H]1CC[C@@H]2[C@@H](O1)c1ccccc1SC2(C)C
InChIInChI=1S/C15H20OS/c1-10-8-9-12-14(16-10)11-6-4-5-7-13(11)17-15(12,2)3/h4-7,10,12,14H,8-9H2,1-3H3/t10-,12-,14+/m1/s1
InChIKeyLMHJLKCQACOSGB-QKCSRTOESA-N
XLogP4.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R,4aR,10bR)-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-thiochromeno[4,3-b]pyran?
The IUPAC name of (2R,4aR,10bR)-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-thiochromeno[4,3-b]pyran (CID 11218879) is (2R,4aR,10bR)-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-thiochromeno[4,3-b]pyran.
What is the SMILES notation for (2R,4aR,10bR)-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-thiochromeno[4,3-b]pyran?
The canonical SMILES for (2R,4aR,10bR)-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-thiochromeno[4,3-b]pyran is C[C@@H]1CC[C@@H]2[C@@H](O1)c1ccccc1SC2(C)C.
What is the InChIKey of (2R,4aR,10bR)-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-thiochromeno[4,3-b]pyran?
The InChIKey is LMHJLKCQACOSGB-QKCSRTOESA-N. The full InChI is InChI=1S/C15H20OS/c1-10-8-9-12-14(16-10)11-6-4-5-7-13(11)17-15(12,2)3/h4-7,10,12,14H,8-9H2,1-3H3/t10-,12-,14+/m1/s1.
What are the key properties of (2R,4aR,10bR)-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-thiochromeno[4,3-b]pyran?
(2R,4aR,10bR)-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-thiochromeno[4,3-b]pyran has a molecular weight of 248.39 g/mol, XLogP of 4.43, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,10bR)-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-thiochromeno[4,3-b]pyran is sourced from PubChem (CID 11218879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).