1,3-bis[[2-(2-ethyl-4-methylphenyl)-1-benzothiophen-5-yl]oxy]propan-2-ol

C37H36O3S2 — CID 155236261

IUPAC1,3-bis[[2-(2-ethyl-4-methylphenyl)-1-benzothiophen-5-yl]oxy]propan-2-ol
SMILESCCc1cc(C)ccc1-c1cc2cc(OCC(O)COc3ccc4sc(-c5ccc(C)cc5CC)cc4c3)ccc2s1
InChIInChI=1S/C37H36O3S2/c1-5-25-15-23(3)7-11-32(25)36-19-27-17-30(9-13-34(27)41-36)39-21-29(38)22-40-31-10-14-35-28(18-31)20-37(42-35)33-12-8-24(4)16-26(33)6-2/h7-20,29,38H,5-6,21-22H2,1-4H3
InChIKeyMDLQVZDMVMTLHD-UHFFFAOYSA-N
MW592.83 g/mol
LogP10.01
Rot. Bonds10

About 1,3-bis[[2-(2-ethyl-4-methylphenyl)-1-benzothiophen-5-yl]oxy]propan-2-ol

1,3-bis[[2-(2-ethyl-4-methylphenyl)-1-benzothiophen-5-yl]oxy]propan-2-ol (PubChem CID 155236261) has the molecular formula C37H36O3S2 and a molecular weight of 592.83 g/mol. Its IUPAC name is 1,3-bis[[2-(2-ethyl-4-methylphenyl)-1-benzothiophen-5-yl]oxy]propan-2-ol.

Molecular Properties

Compound Name1,3-bis[[2-(2-ethyl-4-methylphenyl)-1-benzothiophen-5-yl]oxy]propan-2-ol
PubChem CID155236261
Molecular FormulaC37H36O3S2
Molecular Weight592.83 g/mol
Exact Mass592.21
IUPAC Name1,3-bis[[2-(2-ethyl-4-methylphenyl)-1-benzothiophen-5-yl]oxy]propan-2-ol
SMILESCCc1cc(C)ccc1-c1cc2cc(OCC(O)COc3ccc4sc(-c5ccc(C)cc5CC)cc4c3)ccc2s1
InChIInChI=1S/C37H36O3S2/c1-5-25-15-23(3)7-11-32(25)36-19-27-17-30(9-13-34(27)41-36)39-21-29(38)22-40-31-10-14-35-28(18-31)20-37(42-35)33-12-8-24(4)16-26(33)6-2/h7-20,29,38H,5-6,21-22H2,1-4H3
InChIKeyMDLQVZDMVMTLHD-UHFFFAOYSA-N
XLogP10.01
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.83
LogP ≤ 510.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[[2-(2-ethyl-4-methylphenyl)-1-benzothiophen-5-yl]oxy]propan-2-ol?
The IUPAC name of 1,3-bis[[2-(2-ethyl-4-methylphenyl)-1-benzothiophen-5-yl]oxy]propan-2-ol (CID 155236261) is 1,3-bis[[2-(2-ethyl-4-methylphenyl)-1-benzothiophen-5-yl]oxy]propan-2-ol.
What is the SMILES notation for 1,3-bis[[2-(2-ethyl-4-methylphenyl)-1-benzothiophen-5-yl]oxy]propan-2-ol?
The canonical SMILES for 1,3-bis[[2-(2-ethyl-4-methylphenyl)-1-benzothiophen-5-yl]oxy]propan-2-ol is CCc1cc(C)ccc1-c1cc2cc(OCC(O)COc3ccc4sc(-c5ccc(C)cc5CC)cc4c3)ccc2s1.
What is the InChIKey of 1,3-bis[[2-(2-ethyl-4-methylphenyl)-1-benzothiophen-5-yl]oxy]propan-2-ol?
The InChIKey is MDLQVZDMVMTLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36O3S2/c1-5-25-15-23(3)7-11-32(25)36-19-27-17-30(9-13-34(27)41-36)39-21-29(38)22-40-31-10-14-35-28(18-31)20-37(42-35)33-12-8-24(4)16-26(33)6-2/h7-20,29,38H,5-6,21-22H2,1-4H3.
What are the key properties of 1,3-bis[[2-(2-ethyl-4-methylphenyl)-1-benzothiophen-5-yl]oxy]propan-2-ol?
1,3-bis[[2-(2-ethyl-4-methylphenyl)-1-benzothiophen-5-yl]oxy]propan-2-ol has a molecular weight of 592.83 g/mol, XLogP of 10.01, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[[2-(2-ethyl-4-methylphenyl)-1-benzothiophen-5-yl]oxy]propan-2-ol is sourced from PubChem (CID 155236261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).