2-[4-(2-fluoroethyl)cyclohexyl]-5-propyl-1,3-dithiane

C15H27FS2 — CID 18344188

IUPAC2-[4-(2-fluoroethyl)cyclohexyl]-5-propyl-1,3-dithiane
SMILESCCCC1CSC(C2CCC(CCF)CC2)SC1
InChIInChI=1S/C15H27FS2/c1-2-3-13-10-17-15(18-11-13)14-6-4-12(5-7-14)8-9-16/h12-15H,2-11H2,1H3
InChIKeyGNCQEMIMWQTLCN-UHFFFAOYSA-N
MW290.51 g/mol
LogP5.37
Rot. Bonds5

About 2-[4-(2-fluoroethyl)cyclohexyl]-5-propyl-1,3-dithiane

2-[4-(2-fluoroethyl)cyclohexyl]-5-propyl-1,3-dithiane (PubChem CID 18344188) has the molecular formula C15H27FS2 and a molecular weight of 290.51 g/mol. Its IUPAC name is 2-[4-(2-fluoroethyl)cyclohexyl]-5-propyl-1,3-dithiane.

Molecular Properties

Compound Name2-[4-(2-fluoroethyl)cyclohexyl]-5-propyl-1,3-dithiane
PubChem CID18344188
Molecular FormulaC15H27FS2
Molecular Weight290.51 g/mol
Exact Mass290.15
IUPAC Name2-[4-(2-fluoroethyl)cyclohexyl]-5-propyl-1,3-dithiane
SMILESCCCC1CSC(C2CCC(CCF)CC2)SC1
InChIInChI=1S/C15H27FS2/c1-2-3-13-10-17-15(18-11-13)14-6-4-12(5-7-14)8-9-16/h12-15H,2-11H2,1H3
InChIKeyGNCQEMIMWQTLCN-UHFFFAOYSA-N
XLogP5.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.51
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-fluoroethyl)cyclohexyl]-5-propyl-1,3-dithiane?
The IUPAC name of 2-[4-(2-fluoroethyl)cyclohexyl]-5-propyl-1,3-dithiane (CID 18344188) is 2-[4-(2-fluoroethyl)cyclohexyl]-5-propyl-1,3-dithiane.
What is the SMILES notation for 2-[4-(2-fluoroethyl)cyclohexyl]-5-propyl-1,3-dithiane?
The canonical SMILES for 2-[4-(2-fluoroethyl)cyclohexyl]-5-propyl-1,3-dithiane is CCCC1CSC(C2CCC(CCF)CC2)SC1.
What is the InChIKey of 2-[4-(2-fluoroethyl)cyclohexyl]-5-propyl-1,3-dithiane?
The InChIKey is GNCQEMIMWQTLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27FS2/c1-2-3-13-10-17-15(18-11-13)14-6-4-12(5-7-14)8-9-16/h12-15H,2-11H2,1H3.
What are the key properties of 2-[4-(2-fluoroethyl)cyclohexyl]-5-propyl-1,3-dithiane?
2-[4-(2-fluoroethyl)cyclohexyl]-5-propyl-1,3-dithiane has a molecular weight of 290.51 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-fluoroethyl)cyclohexyl]-5-propyl-1,3-dithiane is sourced from PubChem (CID 18344188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).