(7-methyl-1,4-oxathiepan-3-yl) prop-2-enoate

C9H14O3S — CID 58183594

IUPAC(7-methyl-1,4-oxathiepan-3-yl) prop-2-enoate
SMILESC=CC(=O)OC1COC(C)CCS1
InChIInChI=1S/C9H14O3S/c1-3-8(10)12-9-6-11-7(2)4-5-13-9/h3,7,9H,1,4-6H2,2H3
InChIKeyUIWRAVWHQZMTLP-UHFFFAOYSA-N
MW202.27 g/mol
LogP1.58
Rot. Bonds2

About (7-methyl-1,4-oxathiepan-3-yl) prop-2-enoate

(7-methyl-1,4-oxathiepan-3-yl) prop-2-enoate (PubChem CID 58183594) has the molecular formula C9H14O3S and a molecular weight of 202.27 g/mol. Its IUPAC name is (7-methyl-1,4-oxathiepan-3-yl) prop-2-enoate.

Molecular Properties

Compound Name(7-methyl-1,4-oxathiepan-3-yl) prop-2-enoate
PubChem CID58183594
Molecular FormulaC9H14O3S
Molecular Weight202.27 g/mol
Exact Mass202.07
IUPAC Name(7-methyl-1,4-oxathiepan-3-yl) prop-2-enoate
SMILESC=CC(=O)OC1COC(C)CCS1
InChIInChI=1S/C9H14O3S/c1-3-8(10)12-9-6-11-7(2)4-5-13-9/h3,7,9H,1,4-6H2,2H3
InChIKeyUIWRAVWHQZMTLP-UHFFFAOYSA-N
XLogP1.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.27
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (7-methyl-1,4-oxathiepan-3-yl) prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (7-methyl-1,4-oxathiepan-3-yl) prop-2-enoate?
The IUPAC name of (7-methyl-1,4-oxathiepan-3-yl) prop-2-enoate (CID 58183594) is (7-methyl-1,4-oxathiepan-3-yl) prop-2-enoate.
What is the SMILES notation for (7-methyl-1,4-oxathiepan-3-yl) prop-2-enoate?
The canonical SMILES for (7-methyl-1,4-oxathiepan-3-yl) prop-2-enoate is C=CC(=O)OC1COC(C)CCS1.
What is the InChIKey of (7-methyl-1,4-oxathiepan-3-yl) prop-2-enoate?
The InChIKey is UIWRAVWHQZMTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3S/c1-3-8(10)12-9-6-11-7(2)4-5-13-9/h3,7,9H,1,4-6H2,2H3.
What are the key properties of (7-methyl-1,4-oxathiepan-3-yl) prop-2-enoate?
(7-methyl-1,4-oxathiepan-3-yl) prop-2-enoate has a molecular weight of 202.27 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-1,4-oxathiepan-3-yl) prop-2-enoate is sourced from PubChem (CID 58183594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).