(4aS,7aS)-2,3,4a-trimethyl-5,6,7,7a-tetrahydro-4H-cyclopenta[b]thiopyran

C11H18S — CID 134894603

IUPAC(4aS,7aS)-2,3,4a-trimethyl-5,6,7,7a-tetrahydro-4H-cyclopenta[b]thiopyran
SMILESCC1=C(C)S[C@H]2CCC[C@@]2(C)C1
InChIInChI=1S/C11H18S/c1-8-7-11(3)6-4-5-10(11)12-9(8)2/h10H,4-7H2,1-3H3/t10-,11-/m0/s1
InChIKeyDGFSHDDZENGZBK-QWRGUYRKSA-N
MW182.33 g/mol
LogP3.98
Rot. Bonds

About (4aS,7aS)-2,3,4a-trimethyl-5,6,7,7a-tetrahydro-4H-cyclopenta[b]thiopyran

(4aS,7aS)-2,3,4a-trimethyl-5,6,7,7a-tetrahydro-4H-cyclopenta[b]thiopyran (PubChem CID 134894603) has the molecular formula C11H18S and a molecular weight of 182.33 g/mol. Its IUPAC name is (4aS,7aS)-2,3,4a-trimethyl-5,6,7,7a-tetrahydro-4H-cyclopenta[b]thiopyran.

Molecular Properties

Compound Name(4aS,7aS)-2,3,4a-trimethyl-5,6,7,7a-tetrahydro-4H-cyclopenta[b]thiopyran
PubChem CID134894603
Molecular FormulaC11H18S
Molecular Weight182.33 g/mol
Exact Mass182.11
IUPAC Name(4aS,7aS)-2,3,4a-trimethyl-5,6,7,7a-tetrahydro-4H-cyclopenta[b]thiopyran
SMILESCC1=C(C)S[C@H]2CCC[C@@]2(C)C1
InChIInChI=1S/C11H18S/c1-8-7-11(3)6-4-5-10(11)12-9(8)2/h10H,4-7H2,1-3H3/t10-,11-/m0/s1
InChIKeyDGFSHDDZENGZBK-QWRGUYRKSA-N
XLogP3.98
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 ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-2,3,4a-trimethyl-5,6,7,7a-tetrahydro-4H-cyclopenta[b]thiopyran?
The IUPAC name of (4aS,7aS)-2,3,4a-trimethyl-5,6,7,7a-tetrahydro-4H-cyclopenta[b]thiopyran (CID 134894603) is (4aS,7aS)-2,3,4a-trimethyl-5,6,7,7a-tetrahydro-4H-cyclopenta[b]thiopyran.
What is the SMILES notation for (4aS,7aS)-2,3,4a-trimethyl-5,6,7,7a-tetrahydro-4H-cyclopenta[b]thiopyran?
The canonical SMILES for (4aS,7aS)-2,3,4a-trimethyl-5,6,7,7a-tetrahydro-4H-cyclopenta[b]thiopyran is CC1=C(C)S[C@H]2CCC[C@@]2(C)C1.
What is the InChIKey of (4aS,7aS)-2,3,4a-trimethyl-5,6,7,7a-tetrahydro-4H-cyclopenta[b]thiopyran?
The InChIKey is DGFSHDDZENGZBK-QWRGUYRKSA-N. The full InChI is InChI=1S/C11H18S/c1-8-7-11(3)6-4-5-10(11)12-9(8)2/h10H,4-7H2,1-3H3/t10-,11-/m0/s1.
What are the key properties of (4aS,7aS)-2,3,4a-trimethyl-5,6,7,7a-tetrahydro-4H-cyclopenta[b]thiopyran?
(4aS,7aS)-2,3,4a-trimethyl-5,6,7,7a-tetrahydro-4H-cyclopenta[b]thiopyran has a molecular weight of 182.33 g/mol, XLogP of 3.98, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-2,3,4a-trimethyl-5,6,7,7a-tetrahydro-4H-cyclopenta[b]thiopyran is sourced from PubChem (CID 134894603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).