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

C22H24Cl2O3S — CID 11597340

IUPAC3-[3,5-dichloro-4-(2-hydroxyethoxy)phenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one
SMILESCc1sc(C(=O)CCc2cc(Cl)c(OCCO)c(Cl)c2)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIInChI=1S/C22H24Cl2O3S/c1-11-18-13(10-14-19(18)22(14,2)3)21(28-11)17(26)5-4-12-8-15(23)20(16(24)9-12)27-7-6-25/h8-9,14,19,25H,4-7,10H2,1-3H3/t14-,19-/m1/s1
InChIKeyMSWKBOBVWWEQLZ-AUUYWEPGSA-N
MW439.40 g/mol
LogP5.85
Rot. Bonds7

About 3-[3,5-dichloro-4-(2-hydroxyethoxy)phenyl]-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-[3,5-dichloro-4-(2-hydroxyethoxy)phenyl]-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 11597340) has the molecular formula C22H24Cl2O3S and a molecular weight of 439.40 g/mol. Its IUPAC name is 3-[3,5-dichloro-4-(2-hydroxyethoxy)phenyl]-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-[3,5-dichloro-4-(2-hydroxyethoxy)phenyl]-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 CID11597340
Molecular FormulaC22H24Cl2O3S
Molecular Weight439.40 g/mol
Exact Mass438.08
IUPAC Name3-[3,5-dichloro-4-(2-hydroxyethoxy)phenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one
SMILESCc1sc(C(=O)CCc2cc(Cl)c(OCCO)c(Cl)c2)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIInChI=1S/C22H24Cl2O3S/c1-11-18-13(10-14-19(18)22(14,2)3)21(28-11)17(26)5-4-12-8-15(23)20(16(24)9-12)27-7-6-25/h8-9,14,19,25H,4-7,10H2,1-3H3/t14-,19-/m1/s1
InChIKeyMSWKBOBVWWEQLZ-AUUYWEPGSA-N
XLogP5.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.40
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[3,5-dichloro-4-(2-hydroxyethoxy)phenyl]-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-[3,5-dichloro-4-(2-hydroxyethoxy)phenyl]-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-[3,5-dichloro-4-(2-hydroxyethoxy)phenyl]-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 11597340) is 3-[3,5-dichloro-4-(2-hydroxyethoxy)phenyl]-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-[3,5-dichloro-4-(2-hydroxyethoxy)phenyl]-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-[3,5-dichloro-4-(2-hydroxyethoxy)phenyl]-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 Cc1sc(C(=O)CCc2cc(Cl)c(OCCO)c(Cl)c2)c2c1[C@H]1[C@@H](C2)C1(C)C.
What is the InChIKey of 3-[3,5-dichloro-4-(2-hydroxyethoxy)phenyl]-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 MSWKBOBVWWEQLZ-AUUYWEPGSA-N. The full InChI is InChI=1S/C22H24Cl2O3S/c1-11-18-13(10-14-19(18)22(14,2)3)21(28-11)17(26)5-4-12-8-15(23)20(16(24)9-12)27-7-6-25/h8-9,14,19,25H,4-7,10H2,1-3H3/t14-,19-/m1/s1.
What are the key properties of 3-[3,5-dichloro-4-(2-hydroxyethoxy)phenyl]-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-[3,5-dichloro-4-(2-hydroxyethoxy)phenyl]-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 439.40 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dichloro-4-(2-hydroxyethoxy)phenyl]-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 11597340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).