3-[2-chloro-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

C22H25ClO3S — CID 11495124

IUPAC3-[2-chloro-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)CCc2ccc(OCCO)cc2Cl)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIInChI=1S/C22H25ClO3S/c1-12-19-15(11-16-20(19)22(16,2)3)21(27-12)18(25)7-5-13-4-6-14(10-17(13)23)26-9-8-24/h4,6,10,16,20,24H,5,7-9,11H2,1-3H3/t16-,20-/m1/s1
InChIKeyAARLLBMOTZFNIP-OXQOHEQNSA-N
MW404.96 g/mol
LogP5.19
Rot. Bonds7

About 3-[2-chloro-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-[2-chloro-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 11495124) has the molecular formula C22H25ClO3S and a molecular weight of 404.96 g/mol. Its IUPAC name is 3-[2-chloro-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-[2-chloro-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 CID11495124
Molecular FormulaC22H25ClO3S
Molecular Weight404.96 g/mol
Exact Mass404.12
IUPAC Name3-[2-chloro-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)CCc2ccc(OCCO)cc2Cl)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIInChI=1S/C22H25ClO3S/c1-12-19-15(11-16-20(19)22(16,2)3)21(27-12)18(25)7-5-13-4-6-14(10-17(13)23)26-9-8-24/h4,6,10,16,20,24H,5,7-9,11H2,1-3H3/t16-,20-/m1/s1
InChIKeyAARLLBMOTZFNIP-OXQOHEQNSA-N
XLogP5.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.96
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[2-chloro-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-[2-chloro-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-[2-chloro-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 11495124) is 3-[2-chloro-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-[2-chloro-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-[2-chloro-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)CCc2ccc(OCCO)cc2Cl)c2c1[C@H]1[C@@H](C2)C1(C)C.
What is the InChIKey of 3-[2-chloro-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 AARLLBMOTZFNIP-OXQOHEQNSA-N. The full InChI is InChI=1S/C22H25ClO3S/c1-12-19-15(11-16-20(19)22(16,2)3)21(27-12)18(25)7-5-13-4-6-14(10-17(13)23)26-9-8-24/h4,6,10,16,20,24H,5,7-9,11H2,1-3H3/t16-,20-/m1/s1.
What are the key properties of 3-[2-chloro-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-[2-chloro-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 404.96 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-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 11495124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).