(3R,3aR,7aR)-1,1-dioxo-3-phenylmethoxy-3,3a,4,7a-tetrahydro-2H-1-benzothiophen-5-one

C15H16O4S — CID 11011786

IUPAC(3R,3aR,7aR)-1,1-dioxo-3-phenylmethoxy-3,3a,4,7a-tetrahydro-2H-1-benzothiophen-5-one
SMILESO=C1C=C[C@@H]2[C@H](C1)[C@@H](OCc1ccccc1)CS2(=O)=O
InChIInChI=1S/C15H16O4S/c16-12-6-7-15-13(8-12)14(10-20(15,17)18)19-9-11-4-2-1-3-5-11/h1-7,13-15H,8-10H2/t13-,14+,15-/m1/s1
InChIKeyWPOOONGUNIWHDE-QLFBSQMISA-N
MW292.36 g/mol
LogP1.51
Rot. Bonds3

About (3R,3aR,7aR)-1,1-dioxo-3-phenylmethoxy-3,3a,4,7a-tetrahydro-2H-1-benzothiophen-5-one

(3R,3aR,7aR)-1,1-dioxo-3-phenylmethoxy-3,3a,4,7a-tetrahydro-2H-1-benzothiophen-5-one (PubChem CID 11011786) has the molecular formula C15H16O4S and a molecular weight of 292.36 g/mol. Its IUPAC name is (3R,3aR,7aR)-1,1-dioxo-3-phenylmethoxy-3,3a,4,7a-tetrahydro-2H-1-benzothiophen-5-one.

Molecular Properties

Compound Name(3R,3aR,7aR)-1,1-dioxo-3-phenylmethoxy-3,3a,4,7a-tetrahydro-2H-1-benzothiophen-5-one
PubChem CID11011786
Molecular FormulaC15H16O4S
Molecular Weight292.36 g/mol
Exact Mass292.08
IUPAC Name(3R,3aR,7aR)-1,1-dioxo-3-phenylmethoxy-3,3a,4,7a-tetrahydro-2H-1-benzothiophen-5-one
SMILESO=C1C=C[C@@H]2[C@H](C1)[C@@H](OCc1ccccc1)CS2(=O)=O
InChIInChI=1S/C15H16O4S/c16-12-6-7-15-13(8-12)14(10-20(15,17)18)19-9-11-4-2-1-3-5-11/h1-7,13-15H,8-10H2/t13-,14+,15-/m1/s1
InChIKeyWPOOONGUNIWHDE-QLFBSQMISA-N
XLogP1.51
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3R,3aR,7aR)-1,1-dioxo-3-phenylmethoxy-3,3a,4,7a-tetrahydro-2H-1-benzothiophen-5-one with MolForge

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Related Compounds

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[(1R,2R)-2-phenylmethoxycyclopentyl]azanium
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(3R)-2,2-dimethyl-3-phenylmethoxycyclobutan-1-one
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CID 134918254

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,7aR)-1,1-dioxo-3-phenylmethoxy-3,3a,4,7a-tetrahydro-2H-1-benzothiophen-5-one?
The IUPAC name of (3R,3aR,7aR)-1,1-dioxo-3-phenylmethoxy-3,3a,4,7a-tetrahydro-2H-1-benzothiophen-5-one (CID 11011786) is (3R,3aR,7aR)-1,1-dioxo-3-phenylmethoxy-3,3a,4,7a-tetrahydro-2H-1-benzothiophen-5-one.
What is the SMILES notation for (3R,3aR,7aR)-1,1-dioxo-3-phenylmethoxy-3,3a,4,7a-tetrahydro-2H-1-benzothiophen-5-one?
The canonical SMILES for (3R,3aR,7aR)-1,1-dioxo-3-phenylmethoxy-3,3a,4,7a-tetrahydro-2H-1-benzothiophen-5-one is O=C1C=C[C@@H]2[C@H](C1)[C@@H](OCc1ccccc1)CS2(=O)=O.
What is the InChIKey of (3R,3aR,7aR)-1,1-dioxo-3-phenylmethoxy-3,3a,4,7a-tetrahydro-2H-1-benzothiophen-5-one?
The InChIKey is WPOOONGUNIWHDE-QLFBSQMISA-N. The full InChI is InChI=1S/C15H16O4S/c16-12-6-7-15-13(8-12)14(10-20(15,17)18)19-9-11-4-2-1-3-5-11/h1-7,13-15H,8-10H2/t13-,14+,15-/m1/s1.
What are the key properties of (3R,3aR,7aR)-1,1-dioxo-3-phenylmethoxy-3,3a,4,7a-tetrahydro-2H-1-benzothiophen-5-one?
(3R,3aR,7aR)-1,1-dioxo-3-phenylmethoxy-3,3a,4,7a-tetrahydro-2H-1-benzothiophen-5-one has a molecular weight of 292.36 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,7aR)-1,1-dioxo-3-phenylmethoxy-3,3a,4,7a-tetrahydro-2H-1-benzothiophen-5-one is sourced from PubChem (CID 11011786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).