(4R,4aS,7aS)-2,4,4a-trimethyl-5,6,7,7a-tetrahydro-4H-cyclopenta[b]thiopyran

C11H18S — CID 134877361

IUPAC(4R,4aS,7aS)-2,4,4a-trimethyl-5,6,7,7a-tetrahydro-4H-cyclopenta[b]thiopyran
SMILESCC1=C[C@@H](C)[C@]2(C)CCC[C@@H]2S1
InChIInChI=1S/C11H18S/c1-8-7-9(2)12-10-5-4-6-11(8,10)3/h7-8,10H,4-6H2,1-3H3/t8-,10+,11+/m1/s1
InChIKeyMLKCJPVGBQLKPT-MIMYLULJSA-N
MW182.33 g/mol
LogP3.83
Rot. Bonds

About (4R,4aS,7aS)-2,4,4a-trimethyl-5,6,7,7a-tetrahydro-4H-cyclopenta[b]thiopyran

(4R,4aS,7aS)-2,4,4a-trimethyl-5,6,7,7a-tetrahydro-4H-cyclopenta[b]thiopyran (PubChem CID 134877361) has the molecular formula C11H18S and a molecular weight of 182.33 g/mol. Its IUPAC name is (4R,4aS,7aS)-2,4,4a-trimethyl-5,6,7,7a-tetrahydro-4H-cyclopenta[b]thiopyran.

Molecular Properties

Compound Name(4R,4aS,7aS)-2,4,4a-trimethyl-5,6,7,7a-tetrahydro-4H-cyclopenta[b]thiopyran
PubChem CID134877361
Molecular FormulaC11H18S
Molecular Weight182.33 g/mol
Exact Mass182.11
IUPAC Name(4R,4aS,7aS)-2,4,4a-trimethyl-5,6,7,7a-tetrahydro-4H-cyclopenta[b]thiopyran
SMILESCC1=C[C@@H](C)[C@]2(C)CCC[C@@H]2S1
InChIInChI=1S/C11H18S/c1-8-7-9(2)12-10-5-4-6-11(8,10)3/h7-8,10H,4-6H2,1-3H3/t8-,10+,11+/m1/s1
InChIKeyMLKCJPVGBQLKPT-MIMYLULJSA-N
XLogP3.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.33
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7aS)-2,4,4a-trimethyl-5,6,7,7a-tetrahydro-4H-cyclopenta[b]thiopyran?
The IUPAC name of (4R,4aS,7aS)-2,4,4a-trimethyl-5,6,7,7a-tetrahydro-4H-cyclopenta[b]thiopyran (CID 134877361) is (4R,4aS,7aS)-2,4,4a-trimethyl-5,6,7,7a-tetrahydro-4H-cyclopenta[b]thiopyran.
What is the SMILES notation for (4R,4aS,7aS)-2,4,4a-trimethyl-5,6,7,7a-tetrahydro-4H-cyclopenta[b]thiopyran?
The canonical SMILES for (4R,4aS,7aS)-2,4,4a-trimethyl-5,6,7,7a-tetrahydro-4H-cyclopenta[b]thiopyran is CC1=C[C@@H](C)[C@]2(C)CCC[C@@H]2S1.
What is the InChIKey of (4R,4aS,7aS)-2,4,4a-trimethyl-5,6,7,7a-tetrahydro-4H-cyclopenta[b]thiopyran?
The InChIKey is MLKCJPVGBQLKPT-MIMYLULJSA-N. The full InChI is InChI=1S/C11H18S/c1-8-7-9(2)12-10-5-4-6-11(8,10)3/h7-8,10H,4-6H2,1-3H3/t8-,10+,11+/m1/s1.
What are the key properties of (4R,4aS,7aS)-2,4,4a-trimethyl-5,6,7,7a-tetrahydro-4H-cyclopenta[b]thiopyran?
(4R,4aS,7aS)-2,4,4a-trimethyl-5,6,7,7a-tetrahydro-4H-cyclopenta[b]thiopyran has a molecular weight of 182.33 g/mol, XLogP of 3.83, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,7aS)-2,4,4a-trimethyl-5,6,7,7a-tetrahydro-4H-cyclopenta[b]thiopyran is sourced from PubChem (CID 134877361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).