(3aS,5R,7aS)-5-butyl-6-[(R)-(4-methylphenyl)sulfinyl]-1,3,3a,4,5,7a-hexahydro-2-benzofuran

C19H26O2S — CID 45142058

IUPAC(3aS,5R,7aS)-5-butyl-6-[(R)-(4-methylphenyl)sulfinyl]-1,3,3a,4,5,7a-hexahydro-2-benzofuran
SMILESCCCC[C@@H]1C[C@@H]2COC[C@@H]2C=C1[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C19H26O2S/c1-3-4-5-15-10-16-12-21-13-17(16)11-19(15)22(20)18-8-6-14(2)7-9-18/h6-9,11,15-17H,3-5,10,12-13H2,1-2H3/t15-,16-,17+,22+/m1/s1
InChIKeyQGDADNHIQGLBAM-FSNCLGKMSA-N
MW318.48 g/mol
LogP4.46
Rot. Bonds5

About (3aS,5R,7aS)-5-butyl-6-[(R)-(4-methylphenyl)sulfinyl]-1,3,3a,4,5,7a-hexahydro-2-benzofuran

(3aS,5R,7aS)-5-butyl-6-[(R)-(4-methylphenyl)sulfinyl]-1,3,3a,4,5,7a-hexahydro-2-benzofuran (PubChem CID 45142058) has the molecular formula C19H26O2S and a molecular weight of 318.48 g/mol. Its IUPAC name is (3aS,5R,7aS)-5-butyl-6-[(R)-(4-methylphenyl)sulfinyl]-1,3,3a,4,5,7a-hexahydro-2-benzofuran.

Molecular Properties

Compound Name(3aS,5R,7aS)-5-butyl-6-[(R)-(4-methylphenyl)sulfinyl]-1,3,3a,4,5,7a-hexahydro-2-benzofuran
PubChem CID45142058
Molecular FormulaC19H26O2S
Molecular Weight318.48 g/mol
Exact Mass318.17
IUPAC Name(3aS,5R,7aS)-5-butyl-6-[(R)-(4-methylphenyl)sulfinyl]-1,3,3a,4,5,7a-hexahydro-2-benzofuran
SMILESCCCC[C@@H]1C[C@@H]2COC[C@@H]2C=C1[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C19H26O2S/c1-3-4-5-15-10-16-12-21-13-17(16)11-19(15)22(20)18-8-6-14(2)7-9-18/h6-9,11,15-17H,3-5,10,12-13H2,1-2H3/t15-,16-,17+,22+/m1/s1
InChIKeyQGDADNHIQGLBAM-FSNCLGKMSA-N
XLogP4.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.48
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,5R,7aS)-5-butyl-6-[(R)-(4-methylphenyl)sulfinyl]-1,3,3a,4,5,7a-hexahydro-2-benzofuran?
The IUPAC name of (3aS,5R,7aS)-5-butyl-6-[(R)-(4-methylphenyl)sulfinyl]-1,3,3a,4,5,7a-hexahydro-2-benzofuran (CID 45142058) is (3aS,5R,7aS)-5-butyl-6-[(R)-(4-methylphenyl)sulfinyl]-1,3,3a,4,5,7a-hexahydro-2-benzofuran.
What is the SMILES notation for (3aS,5R,7aS)-5-butyl-6-[(R)-(4-methylphenyl)sulfinyl]-1,3,3a,4,5,7a-hexahydro-2-benzofuran?
The canonical SMILES for (3aS,5R,7aS)-5-butyl-6-[(R)-(4-methylphenyl)sulfinyl]-1,3,3a,4,5,7a-hexahydro-2-benzofuran is CCCC[C@@H]1C[C@@H]2COC[C@@H]2C=C1[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of (3aS,5R,7aS)-5-butyl-6-[(R)-(4-methylphenyl)sulfinyl]-1,3,3a,4,5,7a-hexahydro-2-benzofuran?
The InChIKey is QGDADNHIQGLBAM-FSNCLGKMSA-N. The full InChI is InChI=1S/C19H26O2S/c1-3-4-5-15-10-16-12-21-13-17(16)11-19(15)22(20)18-8-6-14(2)7-9-18/h6-9,11,15-17H,3-5,10,12-13H2,1-2H3/t15-,16-,17+,22+/m1/s1.
What are the key properties of (3aS,5R,7aS)-5-butyl-6-[(R)-(4-methylphenyl)sulfinyl]-1,3,3a,4,5,7a-hexahydro-2-benzofuran?
(3aS,5R,7aS)-5-butyl-6-[(R)-(4-methylphenyl)sulfinyl]-1,3,3a,4,5,7a-hexahydro-2-benzofuran has a molecular weight of 318.48 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,7aS)-5-butyl-6-[(R)-(4-methylphenyl)sulfinyl]-1,3,3a,4,5,7a-hexahydro-2-benzofuran is sourced from PubChem (CID 45142058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).