4-fluoro-2-(4-propylcyclohexyl)spiro[1,2-dihydrocyclopenta[b]naphthalene-3,2'-1,3-dithiane]

C25H31FS2 — CID 58995735

IUPAC4-fluoro-2-(4-propylcyclohexyl)spiro[1,2-dihydrocyclopenta[b]naphthalene-3,2'-1,3-dithiane]
SMILESCCCC1CCC(C2Cc3cc4ccccc4c(F)c3C23SCCCS3)CC1
InChIInChI=1S/C25H31FS2/c1-2-6-17-9-11-18(12-10-17)22-16-20-15-19-7-3-4-8-21(19)24(26)23(20)25(22)27-13-5-14-28-25/h3-4,7-8,15,17-18,22H,2,5-6,9-14,16H2,1H3
InChIKeyDVKDKAWQPCUINY-UHFFFAOYSA-N
MW414.66 g/mol
LogP7.78
Rot. Bonds3

About 4-fluoro-2-(4-propylcyclohexyl)spiro[1,2-dihydrocyclopenta[b]naphthalene-3,2'-1,3-dithiane]

4-fluoro-2-(4-propylcyclohexyl)spiro[1,2-dihydrocyclopenta[b]naphthalene-3,2'-1,3-dithiane] (PubChem CID 58995735) has the molecular formula C25H31FS2 and a molecular weight of 414.66 g/mol. Its IUPAC name is 4-fluoro-2-(4-propylcyclohexyl)spiro[1,2-dihydrocyclopenta[b]naphthalene-3,2'-1,3-dithiane].

Molecular Properties

Compound Name4-fluoro-2-(4-propylcyclohexyl)spiro[1,2-dihydrocyclopenta[b]naphthalene-3,2'-1,3-dithiane]
PubChem CID58995735
Molecular FormulaC25H31FS2
Molecular Weight414.66 g/mol
Exact Mass414.19
IUPAC Name4-fluoro-2-(4-propylcyclohexyl)spiro[1,2-dihydrocyclopenta[b]naphthalene-3,2'-1,3-dithiane]
SMILESCCCC1CCC(C2Cc3cc4ccccc4c(F)c3C23SCCCS3)CC1
InChIInChI=1S/C25H31FS2/c1-2-6-17-9-11-18(12-10-17)22-16-20-15-19-7-3-4-8-21(19)24(26)23(20)25(22)27-13-5-14-28-25/h3-4,7-8,15,17-18,22H,2,5-6,9-14,16H2,1H3
InChIKeyDVKDKAWQPCUINY-UHFFFAOYSA-N
XLogP7.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.66
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(4-propylcyclohexyl)spiro[1,2-dihydrocyclopenta[b]naphthalene-3,2'-1,3-dithiane]?
The IUPAC name of 4-fluoro-2-(4-propylcyclohexyl)spiro[1,2-dihydrocyclopenta[b]naphthalene-3,2'-1,3-dithiane] (CID 58995735) is 4-fluoro-2-(4-propylcyclohexyl)spiro[1,2-dihydrocyclopenta[b]naphthalene-3,2'-1,3-dithiane].
What is the SMILES notation for 4-fluoro-2-(4-propylcyclohexyl)spiro[1,2-dihydrocyclopenta[b]naphthalene-3,2'-1,3-dithiane]?
The canonical SMILES for 4-fluoro-2-(4-propylcyclohexyl)spiro[1,2-dihydrocyclopenta[b]naphthalene-3,2'-1,3-dithiane] is CCCC1CCC(C2Cc3cc4ccccc4c(F)c3C23SCCCS3)CC1.
What is the InChIKey of 4-fluoro-2-(4-propylcyclohexyl)spiro[1,2-dihydrocyclopenta[b]naphthalene-3,2'-1,3-dithiane]?
The InChIKey is DVKDKAWQPCUINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FS2/c1-2-6-17-9-11-18(12-10-17)22-16-20-15-19-7-3-4-8-21(19)24(26)23(20)25(22)27-13-5-14-28-25/h3-4,7-8,15,17-18,22H,2,5-6,9-14,16H2,1H3.
What are the key properties of 4-fluoro-2-(4-propylcyclohexyl)spiro[1,2-dihydrocyclopenta[b]naphthalene-3,2'-1,3-dithiane]?
4-fluoro-2-(4-propylcyclohexyl)spiro[1,2-dihydrocyclopenta[b]naphthalene-3,2'-1,3-dithiane] has a molecular weight of 414.66 g/mol, XLogP of 7.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(4-propylcyclohexyl)spiro[1,2-dihydrocyclopenta[b]naphthalene-3,2'-1,3-dithiane] is sourced from PubChem (CID 58995735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).