2-(ethylsulfanylmethyl)-5-(trifluoromethyl)cyclohexa-1,3-diene

Name: 2-(ethylsulfanylmethyl)-5-(trifluoromethyl)cyclohexa-1,3-diene — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₀H₁₃F₃S — CID 156896275

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC2-(ethylsulfanylmethyl)-5-(trifluoromethyl)cyclohexa-1,3-diene

SMILESCCSCC1=CCC(C(F)(F)F)C=C1

InChIInChI=1S/C10H13F3S/c1-2-14-7-8-3-5-9(6-4-8)10(11,12)13/h3-5,9H,2,6-7H2,1H3

InChIKeyCIHGUQJKJLKNQO-UHFFFAOYSA-N

MW222.27 g/mol

LogP3.80

Rot. Bonds3

About 2-(ethylsulfanylmethyl)-5-(trifluoromethyl)cyclohexa-1,3-diene

2-(ethylsulfanylmethyl)-5-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 156896275) has the molecular formula C₁₀H₁₃F₃S and a molecular weight of 222.27 g/mol. Its IUPAC name is 2-(ethylsulfanylmethyl)-5-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name	2-(ethylsulfanylmethyl)-5-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID	156896275
Molecular Formula	C₁₀H₁₃F₃S
Molecular Weight	222.27 g/mol
Exact Mass	222.07
IUPAC Name	2-(ethylsulfanylmethyl)-5-(trifluoromethyl)cyclohexa-1,3-diene
SMILES	CCSCC1=CCC(C(F)(F)F)C=C1
InChI	InChI=1S/C10H13F3S/c1-2-14-7-8-3-5-9(6-4-8)10(11,12)13/h3-5,9H,2,6-7H2,1H3
InChIKey	CIHGUQJKJLKNQO-UHFFFAOYSA-N
XLogP	3.80
TPSA	0.00 Å²
H-Bond Donors
H-Bond Acceptors	1
Rotatable Bonds	3
Heavy Atoms	14
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	222.27
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 2-(ethylsulfanylmethyl)-5-(trifluoromethyl)cyclohexa-1,3-diene?

The IUPAC name of 2-(ethylsulfanylmethyl)-5-(trifluoromethyl)cyclohexa-1,3-diene (CID 156896275) is 2-(ethylsulfanylmethyl)-5-(trifluoromethyl)cyclohexa-1,3-diene.

What is the SMILES notation for 2-(ethylsulfanylmethyl)-5-(trifluoromethyl)cyclohexa-1,3-diene?

The canonical SMILES for 2-(ethylsulfanylmethyl)-5-(trifluoromethyl)cyclohexa-1,3-diene is CCSCC1=CCC(C(F)(F)F)C=C1.

What is the InChIKey of 2-(ethylsulfanylmethyl)-5-(trifluoromethyl)cyclohexa-1,3-diene?

The InChIKey is CIHGUQJKJLKNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3S/c1-2-14-7-8-3-5-9(6-4-8)10(11,12)13/h3-5,9H,2,6-7H2,1H3.

What are the key properties of 2-(ethylsulfanylmethyl)-5-(trifluoromethyl)cyclohexa-1,3-diene?

2-(ethylsulfanylmethyl)-5-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 222.27 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(ethylsulfanylmethyl)-5-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 156896275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 156896275 — identifiers, structure, computed properties (public domain)

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