(2R,5S)-2,5-dimethyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]thiopyran-7-one

C10H14OS — CID 102578464

IUPAC(2R,5S)-2,5-dimethyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]thiopyran-7-one
SMILESC[C@@H]1CCC2=C(S1)C(=O)C[C@@H]2C
InChIInChI=1S/C10H14OS/c1-6-5-9(11)10-8(6)4-3-7(2)12-10/h6-7H,3-5H2,1-2H3/t6-,7+/m0/s1
InChIKeyPPUIBRTVYJTCGF-NKWVEPMBSA-N
MW182.29 g/mol
LogP2.76
Rot. Bonds

About (2R,5S)-2,5-dimethyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]thiopyran-7-one

(2R,5S)-2,5-dimethyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]thiopyran-7-one (PubChem CID 102578464) has the molecular formula C10H14OS and a molecular weight of 182.29 g/mol. Its IUPAC name is (2R,5S)-2,5-dimethyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]thiopyran-7-one.

Molecular Properties

Compound Name(2R,5S)-2,5-dimethyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]thiopyran-7-one
PubChem CID102578464
Molecular FormulaC10H14OS
Molecular Weight182.29 g/mol
Exact Mass182.08
IUPAC Name(2R,5S)-2,5-dimethyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]thiopyran-7-one
SMILESC[C@@H]1CCC2=C(S1)C(=O)C[C@@H]2C
InChIInChI=1S/C10H14OS/c1-6-5-9(11)10-8(6)4-3-7(2)12-10/h6-7H,3-5H2,1-2H3/t6-,7+/m0/s1
InChIKeyPPUIBRTVYJTCGF-NKWVEPMBSA-N
XLogP2.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.29
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2,5-dimethyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]thiopyran-7-one?
The IUPAC name of (2R,5S)-2,5-dimethyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]thiopyran-7-one (CID 102578464) is (2R,5S)-2,5-dimethyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]thiopyran-7-one.
What is the SMILES notation for (2R,5S)-2,5-dimethyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]thiopyran-7-one?
The canonical SMILES for (2R,5S)-2,5-dimethyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]thiopyran-7-one is C[C@@H]1CCC2=C(S1)C(=O)C[C@@H]2C.
What is the InChIKey of (2R,5S)-2,5-dimethyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]thiopyran-7-one?
The InChIKey is PPUIBRTVYJTCGF-NKWVEPMBSA-N. The full InChI is InChI=1S/C10H14OS/c1-6-5-9(11)10-8(6)4-3-7(2)12-10/h6-7H,3-5H2,1-2H3/t6-,7+/m0/s1.
What are the key properties of (2R,5S)-2,5-dimethyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]thiopyran-7-one?
(2R,5S)-2,5-dimethyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]thiopyran-7-one has a molecular weight of 182.29 g/mol, XLogP of 2.76, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2,5-dimethyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]thiopyran-7-one is sourced from PubChem (CID 102578464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).