3-(4-chloro-2-fluorophenyl)-4-(4-hexan-3-yloxyphenyl)-2H-thiochromene

C27H26ClFOS — CID 142351327

IUPAC3-(4-chloro-2-fluorophenyl)-4-(4-hexan-3-yloxyphenyl)-2H-thiochromene
SMILESCCCC(CC)Oc1ccc(C2=C(c3ccc(Cl)cc3F)CSc3ccccc32)cc1
InChIInChI=1S/C27H26ClFOS/c1-3-7-20(4-2)30-21-13-10-18(11-14-21)27-23-8-5-6-9-26(23)31-17-24(27)22-15-12-19(28)16-25(22)29/h5-6,8-16,20H,3-4,7,17H2,1-2H3
InChIKeyCMCJHLWRICFONO-UHFFFAOYSA-N
MW453.02 g/mol
LogP8.50
Rot. Bonds7

About 3-(4-chloro-2-fluorophenyl)-4-(4-hexan-3-yloxyphenyl)-2H-thiochromene

3-(4-chloro-2-fluorophenyl)-4-(4-hexan-3-yloxyphenyl)-2H-thiochromene (PubChem CID 142351327) has the molecular formula C27H26ClFOS and a molecular weight of 453.02 g/mol. Its IUPAC name is 3-(4-chloro-2-fluorophenyl)-4-(4-hexan-3-yloxyphenyl)-2H-thiochromene.

Molecular Properties

Compound Name3-(4-chloro-2-fluorophenyl)-4-(4-hexan-3-yloxyphenyl)-2H-thiochromene
PubChem CID142351327
Molecular FormulaC27H26ClFOS
Molecular Weight453.02 g/mol
Exact Mass452.14
IUPAC Name3-(4-chloro-2-fluorophenyl)-4-(4-hexan-3-yloxyphenyl)-2H-thiochromene
SMILESCCCC(CC)Oc1ccc(C2=C(c3ccc(Cl)cc3F)CSc3ccccc32)cc1
InChIInChI=1S/C27H26ClFOS/c1-3-7-20(4-2)30-21-13-10-18(11-14-21)27-23-8-5-6-9-26(23)31-17-24(27)22-15-12-19(28)16-25(22)29/h5-6,8-16,20H,3-4,7,17H2,1-2H3
InChIKeyCMCJHLWRICFONO-UHFFFAOYSA-N
XLogP8.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.02
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-fluorophenyl)-4-(4-hexan-3-yloxyphenyl)-2H-thiochromene?
The IUPAC name of 3-(4-chloro-2-fluorophenyl)-4-(4-hexan-3-yloxyphenyl)-2H-thiochromene (CID 142351327) is 3-(4-chloro-2-fluorophenyl)-4-(4-hexan-3-yloxyphenyl)-2H-thiochromene.
What is the SMILES notation for 3-(4-chloro-2-fluorophenyl)-4-(4-hexan-3-yloxyphenyl)-2H-thiochromene?
The canonical SMILES for 3-(4-chloro-2-fluorophenyl)-4-(4-hexan-3-yloxyphenyl)-2H-thiochromene is CCCC(CC)Oc1ccc(C2=C(c3ccc(Cl)cc3F)CSc3ccccc32)cc1.
What is the InChIKey of 3-(4-chloro-2-fluorophenyl)-4-(4-hexan-3-yloxyphenyl)-2H-thiochromene?
The InChIKey is CMCJHLWRICFONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFOS/c1-3-7-20(4-2)30-21-13-10-18(11-14-21)27-23-8-5-6-9-26(23)31-17-24(27)22-15-12-19(28)16-25(22)29/h5-6,8-16,20H,3-4,7,17H2,1-2H3.
What are the key properties of 3-(4-chloro-2-fluorophenyl)-4-(4-hexan-3-yloxyphenyl)-2H-thiochromene?
3-(4-chloro-2-fluorophenyl)-4-(4-hexan-3-yloxyphenyl)-2H-thiochromene has a molecular weight of 453.02 g/mol, XLogP of 8.50, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-fluorophenyl)-4-(4-hexan-3-yloxyphenyl)-2H-thiochromene is sourced from PubChem (CID 142351327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).