1,4-dithian-2-yl 2-methylprop-2-enoate;1,4-dithian-2-yl prop-2-enoate;1,4-oxathian-2-yl 2-methylprop-2-enoate;1,4-oxathian-2-yl prop-2-enoate

C30H44O10S6 — CID 158585532

IUPAC1,4-dithian-2-yl 2-methylprop-2-enoate;1,4-dithian-2-yl prop-2-enoate;1,4-oxathian-2-yl 2-methylprop-2-enoate;1,4-oxathian-2-yl prop-2-enoate
SMILESC=C(C)C(=O)OC1CSCCO1.C=C(C)C(=O)OC1CSCCS1.C=CC(=O)OC1CSCCO1.C=CC(=O)OC1CSCCS1
InChIInChI=1S/C8H12O3S.C8H12O2S2.C7H10O3S.C7H10O2S2/c1-6(2)8(9)11-7-5-12-4-3-10-7;1-6(2)8(9)10-7-5-11-3-4-12-7;1-2-6(8)10-7-5-11-4-3-9-7;1-2-6(8)9-7-5-10-3-4-11-7/h2*7H,1,3-5H2,2H3;2*2,7H,1,3-5H2
InChIKeyHTTWLSFKDFDGMF-UHFFFAOYSA-N
MW757.07 g/mol
LogP5.43
Rot. Bonds8

About 1,4-dithian-2-yl 2-methylprop-2-enoate;1,4-dithian-2-yl prop-2-enoate;1,4-oxathian-2-yl 2-methylprop-2-enoate;1,4-oxathian-2-yl prop-2-enoate

1,4-dithian-2-yl 2-methylprop-2-enoate;1,4-dithian-2-yl prop-2-enoate;1,4-oxathian-2-yl 2-methylprop-2-enoate;1,4-oxathian-2-yl prop-2-enoate (PubChem CID 158585532) has the molecular formula C30H44O10S6 and a molecular weight of 757.07 g/mol. Its IUPAC name is 1,4-dithian-2-yl 2-methylprop-2-enoate;1,4-dithian-2-yl prop-2-enoate;1,4-oxathian-2-yl 2-methylprop-2-enoate;1,4-oxathian-2-yl prop-2-enoate.

Molecular Properties

Compound Name1,4-dithian-2-yl 2-methylprop-2-enoate;1,4-dithian-2-yl prop-2-enoate;1,4-oxathian-2-yl 2-methylprop-2-enoate;1,4-oxathian-2-yl prop-2-enoate
PubChem CID158585532
Molecular FormulaC30H44O10S6
Molecular Weight757.07 g/mol
Exact Mass756.13
IUPAC Name1,4-dithian-2-yl 2-methylprop-2-enoate;1,4-dithian-2-yl prop-2-enoate;1,4-oxathian-2-yl 2-methylprop-2-enoate;1,4-oxathian-2-yl prop-2-enoate
SMILESC=C(C)C(=O)OC1CSCCO1.C=C(C)C(=O)OC1CSCCS1.C=CC(=O)OC1CSCCO1.C=CC(=O)OC1CSCCS1
InChIInChI=1S/C8H12O3S.C8H12O2S2.C7H10O3S.C7H10O2S2/c1-6(2)8(9)11-7-5-12-4-3-10-7;1-6(2)8(9)10-7-5-11-3-4-12-7;1-2-6(8)10-7-5-11-4-3-9-7;1-2-6(8)9-7-5-10-3-4-11-7/h2*7H,1,3-5H2,2H3;2*2,7H,1,3-5H2
InChIKeyHTTWLSFKDFDGMF-UHFFFAOYSA-N
XLogP5.43
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500757.07
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-dithian-2-yl 2-methylprop-2-enoate;1,4-dithian-2-yl prop-2-enoate;1,4-oxathian-2-yl 2-methylprop-2-enoate;1,4-oxathian-2-yl prop-2-enoate?
The IUPAC name of 1,4-dithian-2-yl 2-methylprop-2-enoate;1,4-dithian-2-yl prop-2-enoate;1,4-oxathian-2-yl 2-methylprop-2-enoate;1,4-oxathian-2-yl prop-2-enoate (CID 158585532) is 1,4-dithian-2-yl 2-methylprop-2-enoate;1,4-dithian-2-yl prop-2-enoate;1,4-oxathian-2-yl 2-methylprop-2-enoate;1,4-oxathian-2-yl prop-2-enoate.
What is the SMILES notation for 1,4-dithian-2-yl 2-methylprop-2-enoate;1,4-dithian-2-yl prop-2-enoate;1,4-oxathian-2-yl 2-methylprop-2-enoate;1,4-oxathian-2-yl prop-2-enoate?
The canonical SMILES for 1,4-dithian-2-yl 2-methylprop-2-enoate;1,4-dithian-2-yl prop-2-enoate;1,4-oxathian-2-yl 2-methylprop-2-enoate;1,4-oxathian-2-yl prop-2-enoate is C=C(C)C(=O)OC1CSCCO1.C=C(C)C(=O)OC1CSCCS1.C=CC(=O)OC1CSCCO1.C=CC(=O)OC1CSCCS1.
What is the InChIKey of 1,4-dithian-2-yl 2-methylprop-2-enoate;1,4-dithian-2-yl prop-2-enoate;1,4-oxathian-2-yl 2-methylprop-2-enoate;1,4-oxathian-2-yl prop-2-enoate?
The InChIKey is HTTWLSFKDFDGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3S.C8H12O2S2.C7H10O3S.C7H10O2S2/c1-6(2)8(9)11-7-5-12-4-3-10-7;1-6(2)8(9)10-7-5-11-3-4-12-7;1-2-6(8)10-7-5-11-4-3-9-7;1-2-6(8)9-7-5-10-3-4-11-7/h2*7H,1,3-5H2,2H3;2*2,7H,1,3-5H2.
What are the key properties of 1,4-dithian-2-yl 2-methylprop-2-enoate;1,4-dithian-2-yl prop-2-enoate;1,4-oxathian-2-yl 2-methylprop-2-enoate;1,4-oxathian-2-yl prop-2-enoate?
1,4-dithian-2-yl 2-methylprop-2-enoate;1,4-dithian-2-yl prop-2-enoate;1,4-oxathian-2-yl 2-methylprop-2-enoate;1,4-oxathian-2-yl prop-2-enoate has a molecular weight of 757.07 g/mol, XLogP of 5.43, 8 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dithian-2-yl 2-methylprop-2-enoate;1,4-dithian-2-yl prop-2-enoate;1,4-oxathian-2-yl 2-methylprop-2-enoate;1,4-oxathian-2-yl prop-2-enoate is sourced from PubChem (CID 158585532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).