(3aS,7aS)-5-methyl-7a-phenylsulfanyl-3,3a,4,7-tetrahydro-2H-inden-1-one

C16H18OS — CID 134980534

IUPAC(3aS,7aS)-5-methyl-7a-phenylsulfanyl-3,3a,4,7-tetrahydro-2H-inden-1-one
SMILESCC1=CC[C@@]2(Sc3ccccc3)C(=O)CC[C@H]2C1
InChIInChI=1S/C16H18OS/c1-12-9-10-16(13(11-12)7-8-15(16)17)18-14-5-3-2-4-6-14/h2-6,9,13H,7-8,10-11H2,1H3/t13-,16-/m0/s1
InChIKeyHKWBODCRIODEOM-BBRMVZONSA-N
MW258.39 g/mol
LogP4.24
Rot. Bonds2

About (3aS,7aS)-5-methyl-7a-phenylsulfanyl-3,3a,4,7-tetrahydro-2H-inden-1-one

(3aS,7aS)-5-methyl-7a-phenylsulfanyl-3,3a,4,7-tetrahydro-2H-inden-1-one (PubChem CID 134980534) has the molecular formula C16H18OS and a molecular weight of 258.39 g/mol. Its IUPAC name is (3aS,7aS)-5-methyl-7a-phenylsulfanyl-3,3a,4,7-tetrahydro-2H-inden-1-one.

Molecular Properties

Compound Name(3aS,7aS)-5-methyl-7a-phenylsulfanyl-3,3a,4,7-tetrahydro-2H-inden-1-one
PubChem CID134980534
Molecular FormulaC16H18OS
Molecular Weight258.39 g/mol
Exact Mass258.11
IUPAC Name(3aS,7aS)-5-methyl-7a-phenylsulfanyl-3,3a,4,7-tetrahydro-2H-inden-1-one
SMILESCC1=CC[C@@]2(Sc3ccccc3)C(=O)CC[C@H]2C1
InChIInChI=1S/C16H18OS/c1-12-9-10-16(13(11-12)7-8-15(16)17)18-14-5-3-2-4-6-14/h2-6,9,13H,7-8,10-11H2,1H3/t13-,16-/m0/s1
InChIKeyHKWBODCRIODEOM-BBRMVZONSA-N
XLogP4.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 54.24
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 (3aS,7aS)-5-methyl-7a-phenylsulfanyl-3,3a,4,7-tetrahydro-2H-inden-1-one?
The IUPAC name of (3aS,7aS)-5-methyl-7a-phenylsulfanyl-3,3a,4,7-tetrahydro-2H-inden-1-one (CID 134980534) is (3aS,7aS)-5-methyl-7a-phenylsulfanyl-3,3a,4,7-tetrahydro-2H-inden-1-one.
What is the SMILES notation for (3aS,7aS)-5-methyl-7a-phenylsulfanyl-3,3a,4,7-tetrahydro-2H-inden-1-one?
The canonical SMILES for (3aS,7aS)-5-methyl-7a-phenylsulfanyl-3,3a,4,7-tetrahydro-2H-inden-1-one is CC1=CC[C@@]2(Sc3ccccc3)C(=O)CC[C@H]2C1.
What is the InChIKey of (3aS,7aS)-5-methyl-7a-phenylsulfanyl-3,3a,4,7-tetrahydro-2H-inden-1-one?
The InChIKey is HKWBODCRIODEOM-BBRMVZONSA-N. The full InChI is InChI=1S/C16H18OS/c1-12-9-10-16(13(11-12)7-8-15(16)17)18-14-5-3-2-4-6-14/h2-6,9,13H,7-8,10-11H2,1H3/t13-,16-/m0/s1.
What are the key properties of (3aS,7aS)-5-methyl-7a-phenylsulfanyl-3,3a,4,7-tetrahydro-2H-inden-1-one?
(3aS,7aS)-5-methyl-7a-phenylsulfanyl-3,3a,4,7-tetrahydro-2H-inden-1-one has a molecular weight of 258.39 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-5-methyl-7a-phenylsulfanyl-3,3a,4,7-tetrahydro-2H-inden-1-one is sourced from PubChem (CID 134980534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).