dipropan-2-yl 2-(1,3-dithiol-2-ylidene)propanedioate

C12H16O4S2 — CID 4006

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IUPACdipropan-2-yl 2-(1,3-dithiol-2-ylidene)propanedioate
SMILESCC(C)OC(=O)C(C(=O)OC(C)C)=C1SC=CS1
InChIInChI=1S/C12H16O4S2/c1-7(2)15-10(13)9(11(14)16-8(3)4)12-17-5-6-18-12/h5-8H,1-4H3
InChIKeyYPIQVCUJEKAZCP-UHFFFAOYSA-N
MW288.39 g/mol
LogP3.05
Rot. Bonds4

About dipropan-2-yl 2-(1,3-dithiol-2-ylidene)propanedioate

dipropan-2-yl 2-(1,3-dithiol-2-ylidene)propanedioate (PubChem CID 4006) has the molecular formula C12H16O4S2 and a molecular weight of 288.39 g/mol. Its IUPAC name is dipropan-2-yl 2-(1,3-dithiol-2-ylidene)propanedioate.

Molecular Properties

Compound Namedipropan-2-yl 2-(1,3-dithiol-2-ylidene)propanedioate
PubChem CID4006
Molecular FormulaC12H16O4S2
Molecular Weight288.39 g/mol
Exact Mass288.05
IUPAC Namedipropan-2-yl 2-(1,3-dithiol-2-ylidene)propanedioate
SMILESCC(C)OC(=O)C(C(=O)OC(C)C)=C1SC=CS1
InChIInChI=1S/C12H16O4S2/c1-7(2)15-10(13)9(11(14)16-8(3)4)12-17-5-6-18-12/h5-8H,1-4H3
InChIKeyYPIQVCUJEKAZCP-UHFFFAOYSA-N
XLogP3.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

Isoprothiolane
CID 39681
Propanedioic acid, 1,3-dithietan-2-ylidene-, bis(1-methylethyl) ester
CID 3039550
Propanedioic acid, 1,3-dithian-2-ylidene-, bis(1-methylethyl) ester
CID 3039551
Propanedioic acid, 1,3-dithiepan-2-ylidene-, bis(1-methylethyl) ester
CID 3046539
Propanedioic acid, 1,3-dithiolan-2-ylidene-, diethyl ester
CID 88165
Isoprothiolane sulfoxide
CID 93275
2-(Bis-methylsulfanyl-methylene)-
CID 3564745
1,3-Dithiol-2-ylidenemalonic acid monoethyl ester
CID 14245460
Dipropyl 1,3-dithiolan-2-ylidenepropanedioate
CID 93254
Propanedioic acid, 1,3-dithiol-2-ylidene-, bis(1-methylpropyl) ester
CID 158087
Diethyl 2-(1,3-dithiol-2-ylidene)propanedioate
CID 185961
Propanedioic acid, 1,3-dithiolan-2-ylidene-, ethyl 1-methylethyl ester
CID 3084943

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 2-(1,3-dithiol-2-ylidene)propanedioate?
The IUPAC name of dipropan-2-yl 2-(1,3-dithiol-2-ylidene)propanedioate (CID 4006) is dipropan-2-yl 2-(1,3-dithiol-2-ylidene)propanedioate.
What is the SMILES notation for dipropan-2-yl 2-(1,3-dithiol-2-ylidene)propanedioate?
The canonical SMILES for dipropan-2-yl 2-(1,3-dithiol-2-ylidene)propanedioate is CC(C)OC(=O)C(C(=O)OC(C)C)=C1SC=CS1.
What is the InChIKey of dipropan-2-yl 2-(1,3-dithiol-2-ylidene)propanedioate?
The InChIKey is YPIQVCUJEKAZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S2/c1-7(2)15-10(13)9(11(14)16-8(3)4)12-17-5-6-18-12/h5-8H,1-4H3.
What are the key properties of dipropan-2-yl 2-(1,3-dithiol-2-ylidene)propanedioate?
dipropan-2-yl 2-(1,3-dithiol-2-ylidene)propanedioate has a molecular weight of 288.39 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 2-(1,3-dithiol-2-ylidene)propanedioate is sourced from PubChem (CID 4006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).