(7bR,11aR)-7b-methyl-9,10,11,11a-tetrahydrophenanthro[10,9-b]thiophen-8-one

C17H16OS — CID 162397993

IUPAC(7bR,11aR)-7b-methyl-9,10,11,11a-tetrahydrophenanthro[10,9-b]thiophen-8-one
SMILESC[C@@]12C(=O)CCC[C@H]1c1sccc1-c1ccccc12
InChIInChI=1S/C17H16OS/c1-17-13-6-3-2-5-11(13)12-9-10-19-16(12)14(17)7-4-8-15(17)18/h2-3,5-6,9-10,14H,4,7-8H2,1H3/t14-,17-/m0/s1
InChIKeyYSKULTQRCBZLGV-YOEHRIQHSA-N
MW268.38 g/mol
LogP4.52
Rot. Bonds

About (7bR,11aR)-7b-methyl-9,10,11,11a-tetrahydrophenanthro[10,9-b]thiophen-8-one

(7bR,11aR)-7b-methyl-9,10,11,11a-tetrahydrophenanthro[10,9-b]thiophen-8-one (PubChem CID 162397993) has the molecular formula C17H16OS and a molecular weight of 268.38 g/mol. Its IUPAC name is (7bR,11aR)-7b-methyl-9,10,11,11a-tetrahydrophenanthro[10,9-b]thiophen-8-one.

Molecular Properties

Compound Name(7bR,11aR)-7b-methyl-9,10,11,11a-tetrahydrophenanthro[10,9-b]thiophen-8-one
PubChem CID162397993
Molecular FormulaC17H16OS
Molecular Weight268.38 g/mol
Exact Mass268.09
IUPAC Name(7bR,11aR)-7b-methyl-9,10,11,11a-tetrahydrophenanthro[10,9-b]thiophen-8-one
SMILESC[C@@]12C(=O)CCC[C@H]1c1sccc1-c1ccccc12
InChIInChI=1S/C17H16OS/c1-17-13-6-3-2-5-11(13)12-9-10-19-16(12)14(17)7-4-8-15(17)18/h2-3,5-6,9-10,14H,4,7-8H2,1H3/t14-,17-/m0/s1
InChIKeyYSKULTQRCBZLGV-YOEHRIQHSA-N
XLogP4.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (7bR,11aR)-7b-methyl-9,10,11,11a-tetrahydrophenanthro[10,9-b]thiophen-8-one with MolForge

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Related Compounds

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spiro[bicyclo[3.3.1]nonane-9,9'-fluorene]
CID 123717351
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Frequently Asked Questions

What is the IUPAC name of (7bR,11aR)-7b-methyl-9,10,11,11a-tetrahydrophenanthro[10,9-b]thiophen-8-one?
The IUPAC name of (7bR,11aR)-7b-methyl-9,10,11,11a-tetrahydrophenanthro[10,9-b]thiophen-8-one (CID 162397993) is (7bR,11aR)-7b-methyl-9,10,11,11a-tetrahydrophenanthro[10,9-b]thiophen-8-one.
What is the SMILES notation for (7bR,11aR)-7b-methyl-9,10,11,11a-tetrahydrophenanthro[10,9-b]thiophen-8-one?
The canonical SMILES for (7bR,11aR)-7b-methyl-9,10,11,11a-tetrahydrophenanthro[10,9-b]thiophen-8-one is C[C@@]12C(=O)CCC[C@H]1c1sccc1-c1ccccc12.
What is the InChIKey of (7bR,11aR)-7b-methyl-9,10,11,11a-tetrahydrophenanthro[10,9-b]thiophen-8-one?
The InChIKey is YSKULTQRCBZLGV-YOEHRIQHSA-N. The full InChI is InChI=1S/C17H16OS/c1-17-13-6-3-2-5-11(13)12-9-10-19-16(12)14(17)7-4-8-15(17)18/h2-3,5-6,9-10,14H,4,7-8H2,1H3/t14-,17-/m0/s1.
What are the key properties of (7bR,11aR)-7b-methyl-9,10,11,11a-tetrahydrophenanthro[10,9-b]thiophen-8-one?
(7bR,11aR)-7b-methyl-9,10,11,11a-tetrahydrophenanthro[10,9-b]thiophen-8-one has a molecular weight of 268.38 g/mol, XLogP of 4.52, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7bR,11aR)-7b-methyl-9,10,11,11a-tetrahydrophenanthro[10,9-b]thiophen-8-one is sourced from PubChem (CID 162397993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).