(5,7-dimethyl-1,4-dithiepan-2-yl) prop-2-enoate

C10H16O2S2 — CID 58105802

IUPAC(5,7-dimethyl-1,4-dithiepan-2-yl) prop-2-enoate
SMILESC=CC(=O)OC1CSC(C)CC(C)S1
InChIInChI=1S/C10H16O2S2/c1-4-9(11)12-10-6-13-7(2)5-8(3)14-10/h4,7-8,10H,1,5-6H2,2-3H3
InChIKeyCDVQNDWSFGUCQD-UHFFFAOYSA-N
MW232.37 g/mol
LogP2.69
Rot. Bonds2

About (5,7-dimethyl-1,4-dithiepan-2-yl) prop-2-enoate

(5,7-dimethyl-1,4-dithiepan-2-yl) prop-2-enoate (PubChem CID 58105802) has the molecular formula C10H16O2S2 and a molecular weight of 232.37 g/mol. Its IUPAC name is (5,7-dimethyl-1,4-dithiepan-2-yl) prop-2-enoate.

Molecular Properties

Compound Name(5,7-dimethyl-1,4-dithiepan-2-yl) prop-2-enoate
PubChem CID58105802
Molecular FormulaC10H16O2S2
Molecular Weight232.37 g/mol
Exact Mass232.06
IUPAC Name(5,7-dimethyl-1,4-dithiepan-2-yl) prop-2-enoate
SMILESC=CC(=O)OC1CSC(C)CC(C)S1
InChIInChI=1S/C10H16O2S2/c1-4-9(11)12-10-6-13-7(2)5-8(3)14-10/h4,7-8,10H,1,5-6H2,2-3H3
InChIKeyCDVQNDWSFGUCQD-UHFFFAOYSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5,7-dimethyl-1,4-dithiepan-2-yl) prop-2-enoate?
The IUPAC name of (5,7-dimethyl-1,4-dithiepan-2-yl) prop-2-enoate (CID 58105802) is (5,7-dimethyl-1,4-dithiepan-2-yl) prop-2-enoate.
What is the SMILES notation for (5,7-dimethyl-1,4-dithiepan-2-yl) prop-2-enoate?
The canonical SMILES for (5,7-dimethyl-1,4-dithiepan-2-yl) prop-2-enoate is C=CC(=O)OC1CSC(C)CC(C)S1.
What is the InChIKey of (5,7-dimethyl-1,4-dithiepan-2-yl) prop-2-enoate?
The InChIKey is CDVQNDWSFGUCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2S2/c1-4-9(11)12-10-6-13-7(2)5-8(3)14-10/h4,7-8,10H,1,5-6H2,2-3H3.
What are the key properties of (5,7-dimethyl-1,4-dithiepan-2-yl) prop-2-enoate?
(5,7-dimethyl-1,4-dithiepan-2-yl) prop-2-enoate has a molecular weight of 232.37 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5,7-dimethyl-1,4-dithiepan-2-yl) prop-2-enoate is sourced from PubChem (CID 58105802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).