2-[(3-fluorophenyl)methyl]-1,3-dithiane

C11H13FS2 — CID 19793236

IUPAC2-[(3-fluorophenyl)methyl]-1,3-dithiane
SMILESFc1cccc(CC2SCCCS2)c1
InChIInChI=1S/C11H13FS2/c12-10-4-1-3-9(7-10)8-11-13-5-2-6-14-11/h1,3-4,7,11H,2,5-6,8H2
InChIKeyCSOCPTFRNFPNOG-UHFFFAOYSA-N
MW228.36 g/mol
LogP3.56
Rot. Bonds2

About 2-[(3-fluorophenyl)methyl]-1,3-dithiane

2-[(3-fluorophenyl)methyl]-1,3-dithiane (PubChem CID 19793236) has the molecular formula C11H13FS2 and a molecular weight of 228.36 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methyl]-1,3-dithiane.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methyl]-1,3-dithiane
PubChem CID19793236
Molecular FormulaC11H13FS2
Molecular Weight228.36 g/mol
Exact Mass228.04
IUPAC Name2-[(3-fluorophenyl)methyl]-1,3-dithiane
SMILESFc1cccc(CC2SCCCS2)c1
InChIInChI=1S/C11H13FS2/c12-10-4-1-3-9(7-10)8-11-13-5-2-6-14-11/h1,3-4,7,11H,2,5-6,8H2
InChIKeyCSOCPTFRNFPNOG-UHFFFAOYSA-N
XLogP3.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-fluorophenyl)methyl]thiomorpholine
CID 82284188
2-(3-fluorophenyl)-1,3-dithiane
CID 71345753
2-[(3-fluorophenyl)methyl]-4-methylthiomorpholine
CID 174785090
3-chloro-4-[(3-fluorophenyl)methyl]thiolane
CID 83190405
[4-[(3-fluorophenyl)methyl]cyclohexyl]methanamine
CID 90782527
2-[(3-fluorophenyl)methyl]azepane
CID 62544707
4-[(3-fluorophenyl)methyl]cyclohexan-1-one
CID 83262075
4-[(3-fluorophenyl)methyl]-N-methylcyclohexan-1-amine
CID 116926377
(2S,3S)-2-[(3-fluorophenyl)methyl]-1-methylpiperidin-3-amine
CID 175660491
2-(3-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanone
CID 115385664
(3R)-3-[(3-fluorophenyl)methyl]piperidin-2-one
CID 124592992
ethane;4-[(3-fluorophenyl)methyl]-1-methylpiperidine
CID 163281895

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methyl]-1,3-dithiane?
The IUPAC name of 2-[(3-fluorophenyl)methyl]-1,3-dithiane (CID 19793236) is 2-[(3-fluorophenyl)methyl]-1,3-dithiane.
What is the SMILES notation for 2-[(3-fluorophenyl)methyl]-1,3-dithiane?
The canonical SMILES for 2-[(3-fluorophenyl)methyl]-1,3-dithiane is Fc1cccc(CC2SCCCS2)c1.
What is the InChIKey of 2-[(3-fluorophenyl)methyl]-1,3-dithiane?
The InChIKey is CSOCPTFRNFPNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FS2/c12-10-4-1-3-9(7-10)8-11-13-5-2-6-14-11/h1,3-4,7,11H,2,5-6,8H2.
What are the key properties of 2-[(3-fluorophenyl)methyl]-1,3-dithiane?
2-[(3-fluorophenyl)methyl]-1,3-dithiane has a molecular weight of 228.36 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methyl]-1,3-dithiane is sourced from PubChem (CID 19793236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).