ethyl (2Z)-2-(4-methyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate

C10H10O2S4 — CID 5377608

IUPACethyl (2Z)-2-(4-methyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate
SMILESCCOC(=O)C1=CS/C(=C2\SC=C(C)S2)S1
InChIInChI=1S/C10H10O2S4/c1-3-12-8(11)7-5-14-10(16-7)9-13-4-6(2)15-9/h4-5H,3H2,1-2H3/b10-9-
InChIKeySAVNSZWXDRXQHX-KTKRTIGZSA-N
MW290.46 g/mol
LogP4.34
Rot. Bonds2

About ethyl (2Z)-2-(4-methyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate

ethyl (2Z)-2-(4-methyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate (PubChem CID 5377608) has the molecular formula C10H10O2S4 and a molecular weight of 290.46 g/mol. Its IUPAC name is ethyl (2Z)-2-(4-methyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate.

Molecular Properties

Compound Nameethyl (2Z)-2-(4-methyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate
PubChem CID5377608
Molecular FormulaC10H10O2S4
Molecular Weight290.46 g/mol
Exact Mass289.96
IUPAC Nameethyl (2Z)-2-(4-methyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate
SMILESCCOC(=O)C1=CS/C(=C2\SC=C(C)S2)S1
InChIInChI=1S/C10H10O2S4/c1-3-12-8(11)7-5-14-10(16-7)9-13-4-6(2)15-9/h4-5H,3H2,1-2H3/b10-9-
InChIKeySAVNSZWXDRXQHX-KTKRTIGZSA-N
XLogP4.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.46
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,3-Dimethyl-6-methoxycarbonyltetrathiafulvalene
CID 12947983
Methyl 2,3-(3,6,9-trioxaundecane-1,11-diyldithio)-1,4,5,8-tetrathiafulvalene-6-carboxylate
CID 139076442
2,3-Bis(ethoxycarbonyl)tetrathiafulvalene
CID 589890
2-Methyl-6,7-bis(ethoxycarbonyl)tetrathiafulvalene
CID 621650
2,6(7)-Dimethyl-3-ethoxycarbonyltetrathiafulvalene
CID 5373695
methyl (2E)-2-(4-methoxycarbonyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate
CID 11809381
Ethyl 2-sulfanylidene-1,3-dithiole-4-carboxylate
CID 12288171
Ethyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate
CID 12349099
Methyl 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiole-4-carboxylate
CID 100993409
Methyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate
CID 12499070
1,3-Dithiolan-2-ylmethyl 2-methylprop-2-enoate
CID 20591131
[2-(4-Prop-2-enoylsulfanyl-1,3-dithiolan-2-yl)-1,3-dithiolan-4-yl] prop-2-enoate
CID 22929192

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-(4-methyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate?
The IUPAC name of ethyl (2Z)-2-(4-methyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate (CID 5377608) is ethyl (2Z)-2-(4-methyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate.
What is the SMILES notation for ethyl (2Z)-2-(4-methyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate?
The canonical SMILES for ethyl (2Z)-2-(4-methyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate is CCOC(=O)C1=CS/C(=C2\SC=C(C)S2)S1.
What is the InChIKey of ethyl (2Z)-2-(4-methyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate?
The InChIKey is SAVNSZWXDRXQHX-KTKRTIGZSA-N. The full InChI is InChI=1S/C10H10O2S4/c1-3-12-8(11)7-5-14-10(16-7)9-13-4-6(2)15-9/h4-5H,3H2,1-2H3/b10-9-.
What are the key properties of ethyl (2Z)-2-(4-methyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate?
ethyl (2Z)-2-(4-methyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate has a molecular weight of 290.46 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-(4-methyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate is sourced from PubChem (CID 5377608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).