3-[3-chloro-4-(2-hydroxyethoxy)-5-methylphenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one

C23H27ClO3S — CID 11553524

IUPAC3-[3-chloro-4-(2-hydroxyethoxy)-5-methylphenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one
SMILESCc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(Cl)c1OCCO
InChIInChI=1S/C23H27ClO3S/c1-12-9-14(10-17(24)21(12)27-8-7-25)5-6-18(26)22-15-11-16-20(23(16,3)4)19(15)13(2)28-22/h9-10,16,20,25H,5-8,11H2,1-4H3/t16-,20-/m1/s1
InChIKeyXCOOCMMEPVWFGD-OXQOHEQNSA-N
MW418.99 g/mol
LogP5.50
Rot. Bonds7

About 3-[3-chloro-4-(2-hydroxyethoxy)-5-methylphenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one

3-[3-chloro-4-(2-hydroxyethoxy)-5-methylphenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one (PubChem CID 11553524) has the molecular formula C23H27ClO3S and a molecular weight of 418.99 g/mol. Its IUPAC name is 3-[3-chloro-4-(2-hydroxyethoxy)-5-methylphenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one.

Molecular Properties

Compound Name3-[3-chloro-4-(2-hydroxyethoxy)-5-methylphenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one
PubChem CID11553524
Molecular FormulaC23H27ClO3S
Molecular Weight418.99 g/mol
Exact Mass418.14
IUPAC Name3-[3-chloro-4-(2-hydroxyethoxy)-5-methylphenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one
SMILESCc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(Cl)c1OCCO
InChIInChI=1S/C23H27ClO3S/c1-12-9-14(10-17(24)21(12)27-8-7-25)5-6-18(26)22-15-11-16-20(23(16,3)4)19(15)13(2)28-22/h9-10,16,20,25H,5-8,11H2,1-4H3/t16-,20-/m1/s1
InChIKeyXCOOCMMEPVWFGD-OXQOHEQNSA-N
XLogP5.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.99
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[3-chloro-4-(2-hydroxyethoxy)-5-methylphenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-(2-hydroxyethoxy)-5-methylphenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one?
The IUPAC name of 3-[3-chloro-4-(2-hydroxyethoxy)-5-methylphenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one (CID 11553524) is 3-[3-chloro-4-(2-hydroxyethoxy)-5-methylphenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one.
What is the SMILES notation for 3-[3-chloro-4-(2-hydroxyethoxy)-5-methylphenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one?
The canonical SMILES for 3-[3-chloro-4-(2-hydroxyethoxy)-5-methylphenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one is Cc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(Cl)c1OCCO.
What is the InChIKey of 3-[3-chloro-4-(2-hydroxyethoxy)-5-methylphenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one?
The InChIKey is XCOOCMMEPVWFGD-OXQOHEQNSA-N. The full InChI is InChI=1S/C23H27ClO3S/c1-12-9-14(10-17(24)21(12)27-8-7-25)5-6-18(26)22-15-11-16-20(23(16,3)4)19(15)13(2)28-22/h9-10,16,20,25H,5-8,11H2,1-4H3/t16-,20-/m1/s1.
What are the key properties of 3-[3-chloro-4-(2-hydroxyethoxy)-5-methylphenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one?
3-[3-chloro-4-(2-hydroxyethoxy)-5-methylphenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one has a molecular weight of 418.99 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-(2-hydroxyethoxy)-5-methylphenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one is sourced from PubChem (CID 11553524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).