(3aS,7R,7aR)-7-phenylsulfanyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one

C14H16O2S — CID 12510756

IUPAC(3aS,7R,7aR)-7-phenylsulfanyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
SMILESO=C1C[C@@H]2CCC[C@@H](Sc3ccccc3)[C@@H]2O1
InChIInChI=1S/C14H16O2S/c15-13-9-10-5-4-8-12(14(10)16-13)17-11-6-2-1-3-7-11/h1-3,6-7,10,12,14H,4-5,8-9H2/t10-,12+,14+/m0/s1
InChIKeyIMFNGRJYEZOKTF-ZKYQVNSYSA-N
MW248.35 g/mol
LogP3.26
Rot. Bonds2

About (3aS,7R,7aR)-7-phenylsulfanyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one

(3aS,7R,7aR)-7-phenylsulfanyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one (PubChem CID 12510756) has the molecular formula C14H16O2S and a molecular weight of 248.35 g/mol. Its IUPAC name is (3aS,7R,7aR)-7-phenylsulfanyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name(3aS,7R,7aR)-7-phenylsulfanyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
PubChem CID12510756
Molecular FormulaC14H16O2S
Molecular Weight248.35 g/mol
Exact Mass248.09
IUPAC Name(3aS,7R,7aR)-7-phenylsulfanyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
SMILESO=C1C[C@@H]2CCC[C@@H](Sc3ccccc3)[C@@H]2O1
InChIInChI=1S/C14H16O2S/c15-13-9-10-5-4-8-12(14(10)16-13)17-11-6-2-1-3-7-11/h1-3,6-7,10,12,14H,4-5,8-9H2/t10-,12+,14+/m0/s1
InChIKeyIMFNGRJYEZOKTF-ZKYQVNSYSA-N
XLogP3.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aS,7R,7aR)-7-phenylsulfanyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one with MolForge

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Launch Full Analysis

Related Compounds

(3R,3aS,6aS)-3-Phenylsulfanyl-hexahydro-cyclopenta[b]furan-2-one
CID 10037020
(3S,3aS,6aS)-3-Phenylsulfanyl-hexahydro-cyclopenta[b]furan-2-one
CID 10609754
methyl 2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetate
CID 11150978
(3S,4R,5R)-5-(3-hydroxypropyl)-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580073
(3S,4R,5R)-3-phenylsulfanyl-4,5-bis(prop-2-enyl)oxolan-2-one
CID 44580074
(3S,4R,5R)-5-but-3-enyl-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580075
(3S,3aR,7aR)-3-phenylsulfanyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2-one
CID 44580076
(3S,3aR,8aR)-3-phenylsulfanyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one
CID 44580111
Ethyl 4-[(4-fluorophenyl)thio]-3-oxocyclohexanecarboxylate
CID 69232235
(Phenylthio)acetic acid, 2-ethylcyclohexyl ester
CID 533053
(3S,3aS,4R,4aS,8aR,9aS)-3-methyl-4-(phenylsulfanylmethyl)-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
CID 10936440
(3R,3aR,6R,7aS)-6-methyl-3-(phenylsulfanylmethyl)-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 11565318

Frequently Asked Questions

What is the IUPAC name of (3aS,7R,7aR)-7-phenylsulfanyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one?
The IUPAC name of (3aS,7R,7aR)-7-phenylsulfanyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one (CID 12510756) is (3aS,7R,7aR)-7-phenylsulfanyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one.
What is the SMILES notation for (3aS,7R,7aR)-7-phenylsulfanyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one?
The canonical SMILES for (3aS,7R,7aR)-7-phenylsulfanyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one is O=C1C[C@@H]2CCC[C@@H](Sc3ccccc3)[C@@H]2O1.
What is the InChIKey of (3aS,7R,7aR)-7-phenylsulfanyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one?
The InChIKey is IMFNGRJYEZOKTF-ZKYQVNSYSA-N. The full InChI is InChI=1S/C14H16O2S/c15-13-9-10-5-4-8-12(14(10)16-13)17-11-6-2-1-3-7-11/h1-3,6-7,10,12,14H,4-5,8-9H2/t10-,12+,14+/m0/s1.
What are the key properties of (3aS,7R,7aR)-7-phenylsulfanyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one?
(3aS,7R,7aR)-7-phenylsulfanyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one has a molecular weight of 248.35 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7R,7aR)-7-phenylsulfanyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one is sourced from PubChem (CID 12510756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).