(2R)-4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2,4-dimethyl-1-(4-methylphenyl)sulfanylpentan-2-ol

C22H27ClO2S — CID 58933185

IUPAC(2R)-4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2,4-dimethyl-1-(4-methylphenyl)sulfanylpentan-2-ol
SMILESCc1ccc(SC[C@](C)(O)CC(C)(C)c2cc(Cl)cc3c2OCC3)cc1
InChIInChI=1S/C22H27ClO2S/c1-15-5-7-18(8-6-15)26-14-22(4,24)13-21(2,3)19-12-17(23)11-16-9-10-25-20(16)19/h5-8,11-12,24H,9-10,13-14H2,1-4H3/t22-/m1/s1
InChIKeyJHMLMOPQGIZNKO-JOCHJYFZSA-N
MW390.98 g/mol
LogP5.79
Rot. Bonds6

About (2R)-4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2,4-dimethyl-1-(4-methylphenyl)sulfanylpentan-2-ol

(2R)-4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2,4-dimethyl-1-(4-methylphenyl)sulfanylpentan-2-ol (PubChem CID 58933185) has the molecular formula C22H27ClO2S and a molecular weight of 390.98 g/mol. Its IUPAC name is (2R)-4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2,4-dimethyl-1-(4-methylphenyl)sulfanylpentan-2-ol.

Molecular Properties

Compound Name(2R)-4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2,4-dimethyl-1-(4-methylphenyl)sulfanylpentan-2-ol
PubChem CID58933185
Molecular FormulaC22H27ClO2S
Molecular Weight390.98 g/mol
Exact Mass390.14
IUPAC Name(2R)-4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2,4-dimethyl-1-(4-methylphenyl)sulfanylpentan-2-ol
SMILESCc1ccc(SC[C@](C)(O)CC(C)(C)c2cc(Cl)cc3c2OCC3)cc1
InChIInChI=1S/C22H27ClO2S/c1-15-5-7-18(8-6-15)26-14-22(4,24)13-21(2,3)19-12-17(23)11-16-9-10-25-20(16)19/h5-8,11-12,24H,9-10,13-14H2,1-4H3/t22-/m1/s1
InChIKeyJHMLMOPQGIZNKO-JOCHJYFZSA-N
XLogP5.79
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.98
LogP ≤ 55.79
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-(4-methylphenyl)sulfanylpentan-2-ol?
The IUPAC name of (2R)-4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2,4-dimethyl-1-(4-methylphenyl)sulfanylpentan-2-ol (CID 58933185) is (2R)-4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2,4-dimethyl-1-(4-methylphenyl)sulfanylpentan-2-ol.
What is the SMILES notation for (2R)-4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2,4-dimethyl-1-(4-methylphenyl)sulfanylpentan-2-ol?
The canonical SMILES for (2R)-4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2,4-dimethyl-1-(4-methylphenyl)sulfanylpentan-2-ol is Cc1ccc(SC[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-(4-methylphenyl)sulfanylpentan-2-ol?
The InChIKey is JHMLMOPQGIZNKO-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H27ClO2S/c1-15-5-7-18(8-6-15)26-14-22(4,24)13-21(2,3)19-12-17(23)11-16-9-10-25-20(16)19/h5-8,11-12,24H,9-10,13-14H2,1-4H3/t22-/m1/s1.
What are the key properties of (2R)-4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2,4-dimethyl-1-(4-methylphenyl)sulfanylpentan-2-ol?
(2R)-4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2,4-dimethyl-1-(4-methylphenyl)sulfanylpentan-2-ol has a molecular weight of 390.98 g/mol, XLogP of 5.79, 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-(4-methylphenyl)sulfanylpentan-2-ol is sourced from PubChem (CID 58933185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).