1-fluoro-4-(methyldisulfanyl)cyclohexane

C7H13FS2 — CID 87154411

IUPAC1-fluoro-4-(methyldisulfanyl)cyclohexane
SMILESCSSC1CCC(F)CC1
InChIInChI=1S/C7H13FS2/c1-9-10-7-4-2-6(8)3-5-7/h6-7H,2-5H2,1H3
InChIKeyXFVYJSIRYUCRAL-UHFFFAOYSA-N
MW180.31 g/mol
LogP3.28
Rot. Bonds2

About 1-fluoro-4-(methyldisulfanyl)cyclohexane

1-fluoro-4-(methyldisulfanyl)cyclohexane (PubChem CID 87154411) has the molecular formula C7H13FS2 and a molecular weight of 180.31 g/mol. Its IUPAC name is 1-fluoro-4-(methyldisulfanyl)cyclohexane.

Molecular Properties

Compound Name1-fluoro-4-(methyldisulfanyl)cyclohexane
PubChem CID87154411
Molecular FormulaC7H13FS2
Molecular Weight180.31 g/mol
Exact Mass180.04
IUPAC Name1-fluoro-4-(methyldisulfanyl)cyclohexane
SMILESCSSC1CCC(F)CC1
InChIInChI=1S/C7H13FS2/c1-9-10-7-4-2-6(8)3-5-7/h6-7H,2-5H2,1H3
InChIKeyXFVYJSIRYUCRAL-UHFFFAOYSA-N
XLogP3.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.31
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Methyldisulfanyl)cyclohexane
CID 13627491
(Trifluoromethyldisulfanyl)cyclohexane
CID 10536700
4-Fluorocyclohexane-1-thiol
CID 18471947
1-Fluoro-3-(methyldisulfanyl)cyclohexane
CID 87154396
1-(Ethyldisulfanyl)-4-fluorocyclohexane
CID 87154655
1-(Ethyldisulfanyl)-2-fluorocyclohexane
CID 87154656
1-Fluoro-2-(methyldisulfanyl)cyclohexane
CID 87154718
1-(Ethyldisulfanyl)-3-fluorocyclohexane
CID 87154811
1-(Disulfanyl)-4-fluorocyclohexane
CID 87424436
3-Fluorocyclohexane-1-thiol
CID 87424640
1-(Disulfanyl)-2-fluorocyclohexane
CID 87424806
1-(Disulfanyl)-3-fluorocyclohexane
CID 87424926

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-(methyldisulfanyl)cyclohexane?
The IUPAC name of 1-fluoro-4-(methyldisulfanyl)cyclohexane (CID 87154411) is 1-fluoro-4-(methyldisulfanyl)cyclohexane.
What is the SMILES notation for 1-fluoro-4-(methyldisulfanyl)cyclohexane?
The canonical SMILES for 1-fluoro-4-(methyldisulfanyl)cyclohexane is CSSC1CCC(F)CC1.
What is the InChIKey of 1-fluoro-4-(methyldisulfanyl)cyclohexane?
The InChIKey is XFVYJSIRYUCRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13FS2/c1-9-10-7-4-2-6(8)3-5-7/h6-7H,2-5H2,1H3.
What are the key properties of 1-fluoro-4-(methyldisulfanyl)cyclohexane?
1-fluoro-4-(methyldisulfanyl)cyclohexane has a molecular weight of 180.31 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-(methyldisulfanyl)cyclohexane is sourced from PubChem (CID 87154411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).