(2R,2aS,7aS)-2-phenylsulfanyl-2,2a,7,7a-tetrahydrocyclobuta[a]inden-1-one

C17H14OS — CID 10491999

IUPAC(2R,2aS,7aS)-2-phenylsulfanyl-2,2a,7,7a-tetrahydrocyclobuta[a]inden-1-one
SMILESO=C1[C@H]2Cc3ccccc3[C@H]2[C@H]1Sc1ccccc1
InChIInChI=1S/C17H14OS/c18-16-14-10-11-6-4-5-9-13(11)15(14)17(16)19-12-7-2-1-3-8-12/h1-9,14-15,17H,10H2/t14-,15+,17+/m0/s1
InChIKeyKYXORAHQOAVBIK-ZMSDIMECSA-N
MW266.37 g/mol
LogP3.69
Rot. Bonds2

About (2R,2aS,7aS)-2-phenylsulfanyl-2,2a,7,7a-tetrahydrocyclobuta[a]inden-1-one

(2R,2aS,7aS)-2-phenylsulfanyl-2,2a,7,7a-tetrahydrocyclobuta[a]inden-1-one (PubChem CID 10491999) has the molecular formula C17H14OS and a molecular weight of 266.37 g/mol. Its IUPAC name is (2R,2aS,7aS)-2-phenylsulfanyl-2,2a,7,7a-tetrahydrocyclobuta[a]inden-1-one.

Molecular Properties

Compound Name(2R,2aS,7aS)-2-phenylsulfanyl-2,2a,7,7a-tetrahydrocyclobuta[a]inden-1-one
PubChem CID10491999
Molecular FormulaC17H14OS
Molecular Weight266.37 g/mol
Exact Mass266.08
IUPAC Name(2R,2aS,7aS)-2-phenylsulfanyl-2,2a,7,7a-tetrahydrocyclobuta[a]inden-1-one
SMILESO=C1[C@H]2Cc3ccccc3[C@H]2[C@H]1Sc1ccccc1
InChIInChI=1S/C17H14OS/c18-16-14-10-11-6-4-5-9-13(11)15(14)17(16)19-12-7-2-1-3-8-12/h1-9,14-15,17H,10H2/t14-,15+,17+/m0/s1
InChIKeyKYXORAHQOAVBIK-ZMSDIMECSA-N
XLogP3.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R,2aS,7aS)-2-phenylsulfanyl-2,2a,7,7a-tetrahydrocyclobuta[a]inden-1-one?
The IUPAC name of (2R,2aS,7aS)-2-phenylsulfanyl-2,2a,7,7a-tetrahydrocyclobuta[a]inden-1-one (CID 10491999) is (2R,2aS,7aS)-2-phenylsulfanyl-2,2a,7,7a-tetrahydrocyclobuta[a]inden-1-one.
What is the SMILES notation for (2R,2aS,7aS)-2-phenylsulfanyl-2,2a,7,7a-tetrahydrocyclobuta[a]inden-1-one?
The canonical SMILES for (2R,2aS,7aS)-2-phenylsulfanyl-2,2a,7,7a-tetrahydrocyclobuta[a]inden-1-one is O=C1[C@H]2Cc3ccccc3[C@H]2[C@H]1Sc1ccccc1.
What is the InChIKey of (2R,2aS,7aS)-2-phenylsulfanyl-2,2a,7,7a-tetrahydrocyclobuta[a]inden-1-one?
The InChIKey is KYXORAHQOAVBIK-ZMSDIMECSA-N. The full InChI is InChI=1S/C17H14OS/c18-16-14-10-11-6-4-5-9-13(11)15(14)17(16)19-12-7-2-1-3-8-12/h1-9,14-15,17H,10H2/t14-,15+,17+/m0/s1.
What are the key properties of (2R,2aS,7aS)-2-phenylsulfanyl-2,2a,7,7a-tetrahydrocyclobuta[a]inden-1-one?
(2R,2aS,7aS)-2-phenylsulfanyl-2,2a,7,7a-tetrahydrocyclobuta[a]inden-1-one has a molecular weight of 266.37 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,2aS,7aS)-2-phenylsulfanyl-2,2a,7,7a-tetrahydrocyclobuta[a]inden-1-one is sourced from PubChem (CID 10491999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).