ethyl 2-[(2-sulfanylidene-1,3-dithiol-4-yl)methyl]prop-2-enoate

C9H10O2S3 — CID 134954484

IUPACethyl 2-[(2-sulfanylidene-1,3-dithiol-4-yl)methyl]prop-2-enoate
SMILESC=C(Cc1csc(=S)s1)C(=O)OCC
InChIInChI=1S/C9H10O2S3/c1-3-11-8(10)6(2)4-7-5-13-9(12)14-7/h5H,2-4H2,1H3
InChIKeyQHZIUSHJQFXHTD-UHFFFAOYSA-N
MW246.38 g/mol
LogP3.20
Rot. Bonds4

About ethyl 2-[(2-sulfanylidene-1,3-dithiol-4-yl)methyl]prop-2-enoate

ethyl 2-[(2-sulfanylidene-1,3-dithiol-4-yl)methyl]prop-2-enoate (PubChem CID 134954484) has the molecular formula C9H10O2S3 and a molecular weight of 246.38 g/mol. Its IUPAC name is ethyl 2-[(2-sulfanylidene-1,3-dithiol-4-yl)methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(2-sulfanylidene-1,3-dithiol-4-yl)methyl]prop-2-enoate
PubChem CID134954484
Molecular FormulaC9H10O2S3
Molecular Weight246.38 g/mol
Exact Mass245.98
IUPAC Nameethyl 2-[(2-sulfanylidene-1,3-dithiol-4-yl)methyl]prop-2-enoate
SMILESC=C(Cc1csc(=S)s1)C(=O)OCC
InChIInChI=1S/C9H10O2S3/c1-3-11-8(10)6(2)4-7-5-13-9(12)14-7/h5H,2-4H2,1H3
InChIKeyQHZIUSHJQFXHTD-UHFFFAOYSA-N
XLogP3.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-sulfanylidene-1,3-dithiol-4-yl)methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[(2-sulfanylidene-1,3-dithiol-4-yl)methyl]prop-2-enoate (CID 134954484) is ethyl 2-[(2-sulfanylidene-1,3-dithiol-4-yl)methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(2-sulfanylidene-1,3-dithiol-4-yl)methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(2-sulfanylidene-1,3-dithiol-4-yl)methyl]prop-2-enoate is C=C(Cc1csc(=S)s1)C(=O)OCC.
What is the InChIKey of ethyl 2-[(2-sulfanylidene-1,3-dithiol-4-yl)methyl]prop-2-enoate?
The InChIKey is QHZIUSHJQFXHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2S3/c1-3-11-8(10)6(2)4-7-5-13-9(12)14-7/h5H,2-4H2,1H3.
What are the key properties of ethyl 2-[(2-sulfanylidene-1,3-dithiol-4-yl)methyl]prop-2-enoate?
ethyl 2-[(2-sulfanylidene-1,3-dithiol-4-yl)methyl]prop-2-enoate has a molecular weight of 246.38 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-sulfanylidene-1,3-dithiol-4-yl)methyl]prop-2-enoate is sourced from PubChem (CID 134954484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).