2-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]-5-[(E)-prop-1-enyl]-1,3-dithiane

C27H38F2OS2 — CID 20621760

IUPAC2-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]-5-[(E)-prop-1-enyl]-1,3-dithiane
SMILESC/C=C/C1CSC(C2CCC(C3CCC(c4ccc(OCC)c(F)c4F)CC3)CC2)SC1
InChIInChI=1S/C27H38F2OS2/c1-3-5-18-16-31-27(32-17-18)22-12-8-20(9-13-22)19-6-10-21(11-7-19)23-14-15-24(30-4-2)26(29)25(23)28/h3,5,14-15,18-22,27H,4,6-13,16-17H2,1-2H3/b5-3+
InChIKeySFVCWQAVZOEAPA-HWKANZROSA-N
MW480.73 g/mol
LogP8.44
Rot. Bonds6

About 2-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]-5-[(E)-prop-1-enyl]-1,3-dithiane

2-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]-5-[(E)-prop-1-enyl]-1,3-dithiane (PubChem CID 20621760) has the molecular formula C27H38F2OS2 and a molecular weight of 480.73 g/mol. Its IUPAC name is 2-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]-5-[(E)-prop-1-enyl]-1,3-dithiane.

Molecular Properties

Compound Name2-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]-5-[(E)-prop-1-enyl]-1,3-dithiane
PubChem CID20621760
Molecular FormulaC27H38F2OS2
Molecular Weight480.73 g/mol
Exact Mass480.23
IUPAC Name2-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]-5-[(E)-prop-1-enyl]-1,3-dithiane
SMILESC/C=C/C1CSC(C2CCC(C3CCC(c4ccc(OCC)c(F)c4F)CC3)CC2)SC1
InChIInChI=1S/C27H38F2OS2/c1-3-5-18-16-31-27(32-17-18)22-12-8-20(9-13-22)19-6-10-21(11-7-19)23-14-15-24(30-4-2)26(29)25(23)28/h3,5,14-15,18-22,27H,4,6-13,16-17H2,1-2H3/b5-3+
InChIKeySFVCWQAVZOEAPA-HWKANZROSA-N
XLogP8.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.73
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]-5-[(E)-prop-1-enyl]-1,3-dithiane?
The IUPAC name of 2-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]-5-[(E)-prop-1-enyl]-1,3-dithiane (CID 20621760) is 2-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]-5-[(E)-prop-1-enyl]-1,3-dithiane.
What is the SMILES notation for 2-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]-5-[(E)-prop-1-enyl]-1,3-dithiane?
The canonical SMILES for 2-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]-5-[(E)-prop-1-enyl]-1,3-dithiane is C/C=C/C1CSC(C2CCC(C3CCC(c4ccc(OCC)c(F)c4F)CC3)CC2)SC1.
What is the InChIKey of 2-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]-5-[(E)-prop-1-enyl]-1,3-dithiane?
The InChIKey is SFVCWQAVZOEAPA-HWKANZROSA-N. The full InChI is InChI=1S/C27H38F2OS2/c1-3-5-18-16-31-27(32-17-18)22-12-8-20(9-13-22)19-6-10-21(11-7-19)23-14-15-24(30-4-2)26(29)25(23)28/h3,5,14-15,18-22,27H,4,6-13,16-17H2,1-2H3/b5-3+.
What are the key properties of 2-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]-5-[(E)-prop-1-enyl]-1,3-dithiane?
2-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]-5-[(E)-prop-1-enyl]-1,3-dithiane has a molecular weight of 480.73 g/mol, XLogP of 8.44, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]-5-[(E)-prop-1-enyl]-1,3-dithiane is sourced from PubChem (CID 20621760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).