(3R,3aS,6aR)-3-methylsulfanyl-3,3a,4,6a-tetrahydro-1H-pentalen-2-one

C9H12OS — CID 11105760

IUPAC(3R,3aS,6aR)-3-methylsulfanyl-3,3a,4,6a-tetrahydro-1H-pentalen-2-one
SMILESCS[C@H]1C(=O)C[C@@H]2C=CC[C@@H]21
InChIInChI=1S/C9H12OS/c1-11-9-7-4-2-3-6(7)5-8(9)10/h2-3,6-7,9H,4-5H2,1H3/t6-,7-,9+/m0/s1
InChIKeyRWJXVYXRYNCHGH-ACLDMZEESA-N
MW168.26 g/mol
LogP1.88
Rot. Bonds1

About (3R,3aS,6aR)-3-methylsulfanyl-3,3a,4,6a-tetrahydro-1H-pentalen-2-one

(3R,3aS,6aR)-3-methylsulfanyl-3,3a,4,6a-tetrahydro-1H-pentalen-2-one (PubChem CID 11105760) has the molecular formula C9H12OS and a molecular weight of 168.26 g/mol. Its IUPAC name is (3R,3aS,6aR)-3-methylsulfanyl-3,3a,4,6a-tetrahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name(3R,3aS,6aR)-3-methylsulfanyl-3,3a,4,6a-tetrahydro-1H-pentalen-2-one
PubChem CID11105760
Molecular FormulaC9H12OS
Molecular Weight168.26 g/mol
Exact Mass168.06
IUPAC Name(3R,3aS,6aR)-3-methylsulfanyl-3,3a,4,6a-tetrahydro-1H-pentalen-2-one
SMILESCS[C@H]1C(=O)C[C@@H]2C=CC[C@@H]21
InChIInChI=1S/C9H12OS/c1-11-9-7-4-2-3-6(7)5-8(9)10/h2-3,6-7,9H,4-5H2,1H3/t6-,7-,9+/m0/s1
InChIKeyRWJXVYXRYNCHGH-ACLDMZEESA-N
XLogP1.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6aR)-3-methylsulfanyl-3,3a,4,6a-tetrahydro-1H-pentalen-2-one?
The IUPAC name of (3R,3aS,6aR)-3-methylsulfanyl-3,3a,4,6a-tetrahydro-1H-pentalen-2-one (CID 11105760) is (3R,3aS,6aR)-3-methylsulfanyl-3,3a,4,6a-tetrahydro-1H-pentalen-2-one.
What is the SMILES notation for (3R,3aS,6aR)-3-methylsulfanyl-3,3a,4,6a-tetrahydro-1H-pentalen-2-one?
The canonical SMILES for (3R,3aS,6aR)-3-methylsulfanyl-3,3a,4,6a-tetrahydro-1H-pentalen-2-one is CS[C@H]1C(=O)C[C@@H]2C=CC[C@@H]21.
What is the InChIKey of (3R,3aS,6aR)-3-methylsulfanyl-3,3a,4,6a-tetrahydro-1H-pentalen-2-one?
The InChIKey is RWJXVYXRYNCHGH-ACLDMZEESA-N. The full InChI is InChI=1S/C9H12OS/c1-11-9-7-4-2-3-6(7)5-8(9)10/h2-3,6-7,9H,4-5H2,1H3/t6-,7-,9+/m0/s1.
What are the key properties of (3R,3aS,6aR)-3-methylsulfanyl-3,3a,4,6a-tetrahydro-1H-pentalen-2-one?
(3R,3aS,6aR)-3-methylsulfanyl-3,3a,4,6a-tetrahydro-1H-pentalen-2-one has a molecular weight of 168.26 g/mol, XLogP of 1.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6aR)-3-methylsulfanyl-3,3a,4,6a-tetrahydro-1H-pentalen-2-one is sourced from PubChem (CID 11105760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).