3-[2-chloro-4-(3-hydroxypropoxy)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

C23H27ClO3S — CID 11604128

About 3-[2-chloro-4-(3-hydroxypropoxy)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-(3-hydroxypropoxy)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 11604128) has the molecular formula C23H27ClO3S and a molecular weight of 418.99 g/mol. Its IUPAC name is 3-[2-chloro-4-(3-hydroxypropoxy)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 Name: 3-[2-chloro-4-(3-hydroxypropoxy)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: 11604128
• Molecular Formula: C23H27ClO3S
• Molecular Weight: 418.99 g/mol
• Exact Mass: 418.14
• IUPAC Name: 3-[2-chloro-4-(3-hydroxypropoxy)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
• SMILES: Cc1sc(C(=O)CCc2ccc(OCCCO)cc2Cl)c2c1[C@H]1[C@@H](C2)C1(C)C
• InChI: InChI=1S/C23H27ClO3S/c1-13-20-16(12-17-21(20)23(17,2)3)22(28-13)19(26)8-6-14-5-7-15(11-18(14)24)27-10-4-9-25/h5,7,11,17,21,25H,4,6,8-10,12H2,1-3H3/t17-,21-/m1/s1
• InChIKey: RUBJZCXYBKEUGF-DYESRHJHSA-N
• XLogP: 5.58
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.99
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-(3-hydroxypropoxy)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-(3-hydroxypropoxy)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 11604128) is 3-[2-chloro-4-(3-hydroxypropoxy)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-(3-hydroxypropoxy)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-(3-hydroxypropoxy)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(OCCCO)cc2Cl)c2c1[C@H]1[C@@H](C2)C1(C)C.

What is the InChIKey of 3-[2-chloro-4-(3-hydroxypropoxy)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 RUBJZCXYBKEUGF-DYESRHJHSA-N. The full InChI is InChI=1S/C23H27ClO3S/c1-13-20-16(12-17-21(20)23(17,2)3)22(28-13)19(26)8-6-14-5-7-15(11-18(14)24)27-10-4-9-25/h5,7,11,17,21,25H,4,6,8-10,12H2,1-3H3/t17-,21-/m1/s1.

What are the key properties of 3-[2-chloro-4-(3-hydroxypropoxy)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-(3-hydroxypropoxy)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 418.99 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-chloro-4-(3-hydroxypropoxy)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 11604128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).