1-(2-ethoxy-5-methylphenyl)prop-1-ene-1,2-dithiol

C12H16OS2 — CID 72543160

IUPAC1-(2-ethoxy-5-methylphenyl)prop-1-ene-1,2-dithiol
SMILESCCOc1ccc(C)cc1C(S)=C(C)S
InChIInChI=1S/C12H16OS2/c1-4-13-11-6-5-8(2)7-10(11)12(15)9(3)14/h5-7,14-15H,4H2,1-3H3
InChIKeyDPFGWAGHNVHVKJ-UHFFFAOYSA-N
MW240.39 g/mol
LogP3.94
Rot. Bonds3

About 1-(2-ethoxy-5-methylphenyl)prop-1-ene-1,2-dithiol

1-(2-ethoxy-5-methylphenyl)prop-1-ene-1,2-dithiol (PubChem CID 72543160) has the molecular formula C12H16OS2 and a molecular weight of 240.39 g/mol. Its IUPAC name is 1-(2-ethoxy-5-methylphenyl)prop-1-ene-1,2-dithiol.

Molecular Properties

Compound Name1-(2-ethoxy-5-methylphenyl)prop-1-ene-1,2-dithiol
PubChem CID72543160
Molecular FormulaC12H16OS2
Molecular Weight240.39 g/mol
Exact Mass240.06
IUPAC Name1-(2-ethoxy-5-methylphenyl)prop-1-ene-1,2-dithiol
SMILESCCOc1ccc(C)cc1C(S)=C(C)S
InChIInChI=1S/C12H16OS2/c1-4-13-11-6-5-8(2)7-10(11)12(15)9(3)14/h5-7,14-15H,4H2,1-3H3
InChIKeyDPFGWAGHNVHVKJ-UHFFFAOYSA-N
XLogP3.94
TPSA9.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-ethoxy-2-fluoro-4-methylbenzene
CID 21057749
(2,5-dimethylphenyl)-(2-ethoxy-5-methylphenyl)methanone
CID 63496404
(2-bromo-5-methylphenyl)-(2-ethoxy-5-methylphenyl)methanone
CID 81110926
(3-chloro-2-methylphenyl)-(2-ethoxy-5-methylphenyl)methanone
CID 107096172
1-(2-ethoxy-5-methylphenyl)nonan-1-one
CID 65447426
3-bromo-4-(2-ethoxy-5-methylphenyl)-4-oxobutanoic acid
CID 79785893
N-(2-aminoethyl)-2-ethoxy-5-methylbenzamide
CID 84613985
(1R)-1-(2-ethoxy-5-methylphenyl)ethanol
CID 63364902
1-ethoxy-2-ethyl-4-methylbenzene;2-methylbut-2-ene
CID 143611312
(2-ethoxy-5-methylphenyl)-piperidin-4-ylmethanone
CID 62302314
2-bromo-1-ethoxy-4-methylbenzene;ethane
CID 143442482
(5-bromothiophen-2-yl)-(2-ethoxy-5-methylphenyl)methanone
CID 63496583

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxy-5-methylphenyl)prop-1-ene-1,2-dithiol?
The IUPAC name of 1-(2-ethoxy-5-methylphenyl)prop-1-ene-1,2-dithiol (CID 72543160) is 1-(2-ethoxy-5-methylphenyl)prop-1-ene-1,2-dithiol.
What is the SMILES notation for 1-(2-ethoxy-5-methylphenyl)prop-1-ene-1,2-dithiol?
The canonical SMILES for 1-(2-ethoxy-5-methylphenyl)prop-1-ene-1,2-dithiol is CCOc1ccc(C)cc1C(S)=C(C)S.
What is the InChIKey of 1-(2-ethoxy-5-methylphenyl)prop-1-ene-1,2-dithiol?
The InChIKey is DPFGWAGHNVHVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16OS2/c1-4-13-11-6-5-8(2)7-10(11)12(15)9(3)14/h5-7,14-15H,4H2,1-3H3.
What are the key properties of 1-(2-ethoxy-5-methylphenyl)prop-1-ene-1,2-dithiol?
1-(2-ethoxy-5-methylphenyl)prop-1-ene-1,2-dithiol has a molecular weight of 240.39 g/mol, XLogP of 3.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxy-5-methylphenyl)prop-1-ene-1,2-dithiol is sourced from PubChem (CID 72543160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).