(3aS,6S)-7-methyl-5-[(S)-(4-methylphenyl)sulfinyl]-6-phenyl-1,3,3a,6-tetrahydro-2-benzofuran

C22H22O2S — CID 11382529

IUPAC(3aS,6S)-7-methyl-5-[(S)-(4-methylphenyl)sulfinyl]-6-phenyl-1,3,3a,6-tetrahydro-2-benzofuran
SMILESCC1=C2COC[C@H]2C=C([S@@](=O)c2ccc(C)cc2)[C@H]1c1ccccc1
InChIInChI=1S/C22H22O2S/c1-15-8-10-19(11-9-15)25(23)21-12-18-13-24-14-20(18)16(2)22(21)17-6-4-3-5-7-17/h3-12,18,22H,13-14H2,1-2H3/t18-,22-,25+/m1/s1
InChIKeyCJGPOXUEPYEAFP-KPCPBYSCSA-N
MW350.48 g/mol
LogP4.75
Rot. Bonds3

About (3aS,6S)-7-methyl-5-[(S)-(4-methylphenyl)sulfinyl]-6-phenyl-1,3,3a,6-tetrahydro-2-benzofuran

(3aS,6S)-7-methyl-5-[(S)-(4-methylphenyl)sulfinyl]-6-phenyl-1,3,3a,6-tetrahydro-2-benzofuran (PubChem CID 11382529) has the molecular formula C22H22O2S and a molecular weight of 350.48 g/mol. Its IUPAC name is (3aS,6S)-7-methyl-5-[(S)-(4-methylphenyl)sulfinyl]-6-phenyl-1,3,3a,6-tetrahydro-2-benzofuran.

Molecular Properties

Compound Name(3aS,6S)-7-methyl-5-[(S)-(4-methylphenyl)sulfinyl]-6-phenyl-1,3,3a,6-tetrahydro-2-benzofuran
PubChem CID11382529
Molecular FormulaC22H22O2S
Molecular Weight350.48 g/mol
Exact Mass350.13
IUPAC Name(3aS,6S)-7-methyl-5-[(S)-(4-methylphenyl)sulfinyl]-6-phenyl-1,3,3a,6-tetrahydro-2-benzofuran
SMILESCC1=C2COC[C@H]2C=C([S@@](=O)c2ccc(C)cc2)[C@H]1c1ccccc1
InChIInChI=1S/C22H22O2S/c1-15-8-10-19(11-9-15)25(23)21-12-18-13-24-14-20(18)16(2)22(21)17-6-4-3-5-7-17/h3-12,18,22H,13-14H2,1-2H3/t18-,22-,25+/m1/s1
InChIKeyCJGPOXUEPYEAFP-KPCPBYSCSA-N
XLogP4.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,4S)-2-[(S)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]hepta-2,5-diene
CID 51012800
(2S)-2-deuterio-2-[2-(4-methylphenyl)sulfinylphenyl]oxirane
CID 102030626
2-[2-(4-methylphenyl)sulfinylphenyl]-4-phenyl-4,5-dihydro-1,3-oxazole
CID 154727025
ethane;1-methyl-4-(4-methylphenyl)sulfinylbenzene
CID 91610736
(3aS,5R,7aS)-5-butyl-6-[(R)-(4-methylphenyl)sulfinyl]-1,3,3a,4,5,7a-hexahydro-2-benzofuran
CID 45142058
(4R)-2-amino-4-(4-chlorophenyl)-5-[(S)-(4-methylphenyl)sulfinyl]-6-phenyl-4H-pyran-3-carbonitrile
CID 10599520
(2R)-3-(4-methylphenyl)sulfinyl-2-(phenylmethoxymethyl)-2,5-dihydrofuran
CID 102433132
(2S,3S)-2-methyl-3-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-phenyloxirane
CID 139038697
(2R)-1-(4-methylphenyl)sulfinyl-2-phenylazetidine
CID 122388943
(4S)-2-[2-(4-methylphenyl)sulfinylpropan-2-yl]-4-phenyl-4,5-dihydro-1,3-oxazole
CID 101265562
(4S)-1-(4-methoxyphenyl)-5-(4-methylphenyl)sulfinyl-4-phenyl-3,4-dihydropyridin-2-one
CID 101049773
[4-(4-methylphenyl)sulfinylphenyl]-phenylmethanone
CID 11450048

Frequently Asked Questions

What is the IUPAC name of (3aS,6S)-7-methyl-5-[(S)-(4-methylphenyl)sulfinyl]-6-phenyl-1,3,3a,6-tetrahydro-2-benzofuran?
The IUPAC name of (3aS,6S)-7-methyl-5-[(S)-(4-methylphenyl)sulfinyl]-6-phenyl-1,3,3a,6-tetrahydro-2-benzofuran (CID 11382529) is (3aS,6S)-7-methyl-5-[(S)-(4-methylphenyl)sulfinyl]-6-phenyl-1,3,3a,6-tetrahydro-2-benzofuran.
What is the SMILES notation for (3aS,6S)-7-methyl-5-[(S)-(4-methylphenyl)sulfinyl]-6-phenyl-1,3,3a,6-tetrahydro-2-benzofuran?
The canonical SMILES for (3aS,6S)-7-methyl-5-[(S)-(4-methylphenyl)sulfinyl]-6-phenyl-1,3,3a,6-tetrahydro-2-benzofuran is CC1=C2COC[C@H]2C=C([S@@](=O)c2ccc(C)cc2)[C@H]1c1ccccc1.
What is the InChIKey of (3aS,6S)-7-methyl-5-[(S)-(4-methylphenyl)sulfinyl]-6-phenyl-1,3,3a,6-tetrahydro-2-benzofuran?
The InChIKey is CJGPOXUEPYEAFP-KPCPBYSCSA-N. The full InChI is InChI=1S/C22H22O2S/c1-15-8-10-19(11-9-15)25(23)21-12-18-13-24-14-20(18)16(2)22(21)17-6-4-3-5-7-17/h3-12,18,22H,13-14H2,1-2H3/t18-,22-,25+/m1/s1.
What are the key properties of (3aS,6S)-7-methyl-5-[(S)-(4-methylphenyl)sulfinyl]-6-phenyl-1,3,3a,6-tetrahydro-2-benzofuran?
(3aS,6S)-7-methyl-5-[(S)-(4-methylphenyl)sulfinyl]-6-phenyl-1,3,3a,6-tetrahydro-2-benzofuran has a molecular weight of 350.48 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S)-7-methyl-5-[(S)-(4-methylphenyl)sulfinyl]-6-phenyl-1,3,3a,6-tetrahydro-2-benzofuran is sourced from PubChem (CID 11382529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).