thian-4-ylmethyl 2-methylprop-2-enoate

C10H16O2S — CID 163835794

IUPACthian-4-ylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1CCSCC1
InChIInChI=1S/C10H16O2S/c1-8(2)10(11)12-7-9-3-5-13-6-4-9/h9H,1,3-7H2,2H3
InChIKeyOHQCLMNUBHDYGR-UHFFFAOYSA-N
MW200.30 g/mol
LogP2.25
Rot. Bonds3

About thian-4-ylmethyl 2-methylprop-2-enoate

thian-4-ylmethyl 2-methylprop-2-enoate (PubChem CID 163835794) has the molecular formula C10H16O2S and a molecular weight of 200.30 g/mol. Its IUPAC name is thian-4-ylmethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namethian-4-ylmethyl 2-methylprop-2-enoate
PubChem CID163835794
Molecular FormulaC10H16O2S
Molecular Weight200.30 g/mol
Exact Mass200.09
IUPAC Namethian-4-ylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1CCSCC1
InChIInChI=1S/C10H16O2S/c1-8(2)10(11)12-7-9-3-5-13-6-4-9/h9H,1,3-7H2,2H3
InChIKeyOHQCLMNUBHDYGR-UHFFFAOYSA-N
XLogP2.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.30
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

thian-4-ylmethyl acetate
CID 129067655
(4-methylcyclohexyl)methyl 2-methylprop-2-enoate
CID 22737447
(4-propylcyclohexyl)methyl 2-methylprop-2-enoate
CID 123563318
[4-(acetamidomethyl)cyclohexyl]methyl 2-methylprop-2-enoate
CID 58651922
(4-ethoxycyclohexyl)methyl 2-methylprop-2-enoate
CID 139934588
oxepan-4-ylmethyl 2-methylprop-2-enoate
CID 89126138
2-[4-(acetyloxymethyl)cyclohexyl]ethyl 2-methylprop-2-enoate
CID 139896785
[2-(2-methylprop-2-enoyloxymethyl)cyclohexyl]methyl 2-methylprop-2-enoate
CID 18956888
(3-hydroxy-3-methylcyclobutyl)methyl 2-methylprop-2-enoate
CID 156781576
thiolan-3-ylmethyl acetate
CID 130652151
[4-(2-methylprop-2-enoyloxymethyl)cyclohexyl] 2-methyl-3-oxobutanoate
CID 175488467
[(2R)-oxiran-2-yl]methyl 2-methylprop-2-enoate
CID 904806

Frequently Asked Questions

What is the IUPAC name of thian-4-ylmethyl 2-methylprop-2-enoate?
The IUPAC name of thian-4-ylmethyl 2-methylprop-2-enoate (CID 163835794) is thian-4-ylmethyl 2-methylprop-2-enoate.
What is the SMILES notation for thian-4-ylmethyl 2-methylprop-2-enoate?
The canonical SMILES for thian-4-ylmethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC1CCSCC1.
What is the InChIKey of thian-4-ylmethyl 2-methylprop-2-enoate?
The InChIKey is OHQCLMNUBHDYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2S/c1-8(2)10(11)12-7-9-3-5-13-6-4-9/h9H,1,3-7H2,2H3.
What are the key properties of thian-4-ylmethyl 2-methylprop-2-enoate?
thian-4-ylmethyl 2-methylprop-2-enoate has a molecular weight of 200.30 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for thian-4-ylmethyl 2-methylprop-2-enoate is sourced from PubChem (CID 163835794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).