3-(3-chloro-4-hydroxyphenyl)-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]prop-2-en-1-one

C20H19ClO2S — CID 90997513

About 3-(3-chloro-4-hydroxyphenyl)-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]prop-2-en-1-one

3-(3-chloro-4-hydroxyphenyl)-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]prop-2-en-1-one (PubChem CID 90997513) has the molecular formula C20H19ClO2S and a molecular weight of 358.89 g/mol. Its IUPAC name is 3-(3-chloro-4-hydroxyphenyl)-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-(3-chloro-4-hydroxyphenyl)-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]prop-2-en-1-one
• PubChem CID: 90997513
• Molecular Formula: C20H19ClO2S
• Molecular Weight: 358.89 g/mol
• Exact Mass: 358.08
• IUPAC Name: 3-(3-chloro-4-hydroxyphenyl)-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]prop-2-en-1-one
• SMILES: Cc1sc(C(=O)C=Cc2ccc(O)c(Cl)c2)c2c1[C@H]1[C@@H](C2)C1(C)C
• InChI: InChI=1S/C20H19ClO2S/c1-10-17-12(9-13-18(17)20(13,2)3)19(24-10)16(23)7-5-11-4-6-15(22)14(21)8-11/h4-8,13,18,22H,9H2,1-3H3/t13-,18-/m1/s1
• InChIKey: CHPNEPXVRKJHDY-FZKQIMNGSA-N
• XLogP: 5.61
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	358.89
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-hydroxyphenyl)-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]prop-2-en-1-one?

The IUPAC name of 3-(3-chloro-4-hydroxyphenyl)-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]prop-2-en-1-one (CID 90997513) is 3-(3-chloro-4-hydroxyphenyl)-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]prop-2-en-1-one.

What is the SMILES notation for 3-(3-chloro-4-hydroxyphenyl)-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]prop-2-en-1-one?

The canonical SMILES for 3-(3-chloro-4-hydroxyphenyl)-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]prop-2-en-1-one is Cc1sc(C(=O)C=Cc2ccc(O)c(Cl)c2)c2c1[C@H]1[C@@H](C2)C1(C)C.

What is the InChIKey of 3-(3-chloro-4-hydroxyphenyl)-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]prop-2-en-1-one?

The InChIKey is CHPNEPXVRKJHDY-FZKQIMNGSA-N. The full InChI is InChI=1S/C20H19ClO2S/c1-10-17-12(9-13-18(17)20(13,2)3)19(24-10)16(23)7-5-11-4-6-15(22)14(21)8-11/h4-8,13,18,22H,9H2,1-3H3/t13-,18-/m1/s1.

What are the key properties of 3-(3-chloro-4-hydroxyphenyl)-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]prop-2-en-1-one?

3-(3-chloro-4-hydroxyphenyl)-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]prop-2-en-1-one has a molecular weight of 358.89 g/mol, XLogP of 5.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chloro-4-hydroxyphenyl)-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]prop-2-en-1-one is sourced from PubChem (CID 90997513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).