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

C15H16O2S — CID 10912263

IUPAC(3R,3aR,7aR)-3-phenylmethoxy-3,3a,4,7a-tetrahydro-2H-1-benzothiophen-5-one
SMILESO=C1C=C[C@H]2SC[C@H](OCc3ccccc3)[C@H]2C1
InChIInChI=1S/C15H16O2S/c16-12-6-7-15-13(8-12)14(10-18-15)17-9-11-4-2-1-3-5-11/h1-7,13-15H,8-10H2/t13-,14+,15-/m1/s1
InChIKeyDANKQIOAJKXYRK-QLFBSQMISA-N
MW260.36 g/mol
LogP2.83
Rot. Bonds3

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

(3R,3aR,7aR)-3-phenylmethoxy-3,3a,4,7a-tetrahydro-2H-1-benzothiophen-5-one (PubChem CID 10912263) has the molecular formula C15H16O2S and a molecular weight of 260.36 g/mol. Its IUPAC name is (3R,3aR,7aR)-3-phenylmethoxy-3,3a,4,7a-tetrahydro-2H-1-benzothiophen-5-one.

Molecular Properties

Compound Name(3R,3aR,7aR)-3-phenylmethoxy-3,3a,4,7a-tetrahydro-2H-1-benzothiophen-5-one
PubChem CID10912263
Molecular FormulaC15H16O2S
Molecular Weight260.36 g/mol
Exact Mass260.09
IUPAC Name(3R,3aR,7aR)-3-phenylmethoxy-3,3a,4,7a-tetrahydro-2H-1-benzothiophen-5-one
SMILESO=C1C=C[C@H]2SC[C@H](OCc3ccccc3)[C@H]2C1
InChIInChI=1S/C15H16O2S/c16-12-6-7-15-13(8-12)14(10-18-15)17-9-11-4-2-1-3-5-11/h1-7,13-15H,8-10H2/t13-,14+,15-/m1/s1
InChIKeyDANKQIOAJKXYRK-QLFBSQMISA-N
XLogP2.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,7aR)-3-phenylmethoxy-3,3a,4,7a-tetrahydro-2H-1-benzothiophen-5-one?
The IUPAC name of (3R,3aR,7aR)-3-phenylmethoxy-3,3a,4,7a-tetrahydro-2H-1-benzothiophen-5-one (CID 10912263) is (3R,3aR,7aR)-3-phenylmethoxy-3,3a,4,7a-tetrahydro-2H-1-benzothiophen-5-one.
What is the SMILES notation for (3R,3aR,7aR)-3-phenylmethoxy-3,3a,4,7a-tetrahydro-2H-1-benzothiophen-5-one?
The canonical SMILES for (3R,3aR,7aR)-3-phenylmethoxy-3,3a,4,7a-tetrahydro-2H-1-benzothiophen-5-one is O=C1C=C[C@H]2SC[C@H](OCc3ccccc3)[C@H]2C1.
What is the InChIKey of (3R,3aR,7aR)-3-phenylmethoxy-3,3a,4,7a-tetrahydro-2H-1-benzothiophen-5-one?
The InChIKey is DANKQIOAJKXYRK-QLFBSQMISA-N. The full InChI is InChI=1S/C15H16O2S/c16-12-6-7-15-13(8-12)14(10-18-15)17-9-11-4-2-1-3-5-11/h1-7,13-15H,8-10H2/t13-,14+,15-/m1/s1.
What are the key properties of (3R,3aR,7aR)-3-phenylmethoxy-3,3a,4,7a-tetrahydro-2H-1-benzothiophen-5-one?
(3R,3aR,7aR)-3-phenylmethoxy-3,3a,4,7a-tetrahydro-2H-1-benzothiophen-5-one has a molecular weight of 260.36 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,7aR)-3-phenylmethoxy-3,3a,4,7a-tetrahydro-2H-1-benzothiophen-5-one is sourced from PubChem (CID 10912263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).