(4aS,9bR)-6,9b-dimethyl-1,2,3,4a-tetrahydrodibenzothiophen-4-one

C14H16OS — CID 102247469

IUPAC(4aS,9bR)-6,9b-dimethyl-1,2,3,4a-tetrahydrodibenzothiophen-4-one
SMILESCc1cccc2c1S[C@@H]1C(=O)CCC[C@]21C
InChIInChI=1S/C14H16OS/c1-9-5-3-6-10-12(9)16-13-11(15)7-4-8-14(10,13)2/h3,5-6,13H,4,7-8H2,1-2H3/t13-,14-/m1/s1
InChIKeyPQPOWRPEPIFDEP-ZIAGYGMSSA-N
MW232.35 g/mol
LogP3.48
Rot. Bonds

About (4aS,9bR)-6,9b-dimethyl-1,2,3,4a-tetrahydrodibenzothiophen-4-one

(4aS,9bR)-6,9b-dimethyl-1,2,3,4a-tetrahydrodibenzothiophen-4-one (PubChem CID 102247469) has the molecular formula C14H16OS and a molecular weight of 232.35 g/mol. Its IUPAC name is (4aS,9bR)-6,9b-dimethyl-1,2,3,4a-tetrahydrodibenzothiophen-4-one.

Molecular Properties

Compound Name(4aS,9bR)-6,9b-dimethyl-1,2,3,4a-tetrahydrodibenzothiophen-4-one
PubChem CID102247469
Molecular FormulaC14H16OS
Molecular Weight232.35 g/mol
Exact Mass232.09
IUPAC Name(4aS,9bR)-6,9b-dimethyl-1,2,3,4a-tetrahydrodibenzothiophen-4-one
SMILESCc1cccc2c1S[C@@H]1C(=O)CCC[C@]21C
InChIInChI=1S/C14H16OS/c1-9-5-3-6-10-12(9)16-13-11(15)7-4-8-14(10,13)2/h3,5-6,13H,4,7-8H2,1-2H3/t13-,14-/m1/s1
InChIKeyPQPOWRPEPIFDEP-ZIAGYGMSSA-N
XLogP3.48
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (4aS,9bR)-6,9b-dimethyl-1,2,3,4a-tetrahydrodibenzothiophen-4-one?
The IUPAC name of (4aS,9bR)-6,9b-dimethyl-1,2,3,4a-tetrahydrodibenzothiophen-4-one (CID 102247469) is (4aS,9bR)-6,9b-dimethyl-1,2,3,4a-tetrahydrodibenzothiophen-4-one.
What is the SMILES notation for (4aS,9bR)-6,9b-dimethyl-1,2,3,4a-tetrahydrodibenzothiophen-4-one?
The canonical SMILES for (4aS,9bR)-6,9b-dimethyl-1,2,3,4a-tetrahydrodibenzothiophen-4-one is Cc1cccc2c1S[C@@H]1C(=O)CCC[C@]21C.
What is the InChIKey of (4aS,9bR)-6,9b-dimethyl-1,2,3,4a-tetrahydrodibenzothiophen-4-one?
The InChIKey is PQPOWRPEPIFDEP-ZIAGYGMSSA-N. The full InChI is InChI=1S/C14H16OS/c1-9-5-3-6-10-12(9)16-13-11(15)7-4-8-14(10,13)2/h3,5-6,13H,4,7-8H2,1-2H3/t13-,14-/m1/s1.
What are the key properties of (4aS,9bR)-6,9b-dimethyl-1,2,3,4a-tetrahydrodibenzothiophen-4-one?
(4aS,9bR)-6,9b-dimethyl-1,2,3,4a-tetrahydrodibenzothiophen-4-one has a molecular weight of 232.35 g/mol, XLogP of 3.48, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9bR)-6,9b-dimethyl-1,2,3,4a-tetrahydrodibenzothiophen-4-one is sourced from PubChem (CID 102247469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).