(2R)-4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2,4-dimethyl-1-[(R)-(4-methylphenyl)sulfinyl]pentan-2-ol

C22H27ClO3S — CID 58933187

IUPAC(2R)-4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2,4-dimethyl-1-[(R)-(4-methylphenyl)sulfinyl]pentan-2-ol
SMILESCc1ccc([S@](=O)C[C@](C)(O)CC(C)(C)c2cc(Cl)cc3c2OCC3)cc1
InChIInChI=1S/C22H27ClO3S/c1-15-5-7-18(8-6-15)27(25)14-22(4,24)13-21(2,3)19-12-17(23)11-16-9-10-26-20(16)19/h5-8,11-12,24H,9-10,13-14H2,1-4H3/t22-,27-/m1/s1
InChIKeyGIZBATLOBQWDHV-AJTFRIOCSA-N
MW406.98 g/mol
LogP4.81
Rot. Bonds6

About (2R)-4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2,4-dimethyl-1-[(R)-(4-methylphenyl)sulfinyl]pentan-2-ol

(2R)-4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2,4-dimethyl-1-[(R)-(4-methylphenyl)sulfinyl]pentan-2-ol (PubChem CID 58933187) has the molecular formula C22H27ClO3S and a molecular weight of 406.98 g/mol. Its IUPAC name is (2R)-4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2,4-dimethyl-1-[(R)-(4-methylphenyl)sulfinyl]pentan-2-ol.

Molecular Properties

Compound Name(2R)-4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2,4-dimethyl-1-[(R)-(4-methylphenyl)sulfinyl]pentan-2-ol
PubChem CID58933187
Molecular FormulaC22H27ClO3S
Molecular Weight406.98 g/mol
Exact Mass406.14
IUPAC Name(2R)-4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2,4-dimethyl-1-[(R)-(4-methylphenyl)sulfinyl]pentan-2-ol
SMILESCc1ccc([S@](=O)C[C@](C)(O)CC(C)(C)c2cc(Cl)cc3c2OCC3)cc1
InChIInChI=1S/C22H27ClO3S/c1-15-5-7-18(8-6-15)27(25)14-22(4,24)13-21(2,3)19-12-17(23)11-16-9-10-26-20(16)19/h5-8,11-12,24H,9-10,13-14H2,1-4H3/t22-,27-/m1/s1
InChIKeyGIZBATLOBQWDHV-AJTFRIOCSA-N
XLogP4.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.98
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2,4-dimethyl-1-[(R)-(4-methylphenyl)sulfinyl]pentan-2-ol?
The IUPAC name of (2R)-4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2,4-dimethyl-1-[(R)-(4-methylphenyl)sulfinyl]pentan-2-ol (CID 58933187) is (2R)-4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2,4-dimethyl-1-[(R)-(4-methylphenyl)sulfinyl]pentan-2-ol.
What is the SMILES notation for (2R)-4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2,4-dimethyl-1-[(R)-(4-methylphenyl)sulfinyl]pentan-2-ol?
The canonical SMILES for (2R)-4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2,4-dimethyl-1-[(R)-(4-methylphenyl)sulfinyl]pentan-2-ol is Cc1ccc([S@](=O)C[C@](C)(O)CC(C)(C)c2cc(Cl)cc3c2OCC3)cc1.
What is the InChIKey of (2R)-4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2,4-dimethyl-1-[(R)-(4-methylphenyl)sulfinyl]pentan-2-ol?
The InChIKey is GIZBATLOBQWDHV-AJTFRIOCSA-N. The full InChI is InChI=1S/C22H27ClO3S/c1-15-5-7-18(8-6-15)27(25)14-22(4,24)13-21(2,3)19-12-17(23)11-16-9-10-26-20(16)19/h5-8,11-12,24H,9-10,13-14H2,1-4H3/t22-,27-/m1/s1.
What are the key properties of (2R)-4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2,4-dimethyl-1-[(R)-(4-methylphenyl)sulfinyl]pentan-2-ol?
(2R)-4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2,4-dimethyl-1-[(R)-(4-methylphenyl)sulfinyl]pentan-2-ol has a molecular weight of 406.98 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2,4-dimethyl-1-[(R)-(4-methylphenyl)sulfinyl]pentan-2-ol is sourced from PubChem (CID 58933187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).