methyl 2-(thian-4-ylmethyl)prop-2-enoate

C10H16O2S — CID 117266885

IUPACmethyl 2-(thian-4-ylmethyl)prop-2-enoate
SMILESC=C(CC1CCSCC1)C(=O)OC
InChIInChI=1S/C10H16O2S/c1-8(10(11)12-2)7-9-3-5-13-6-4-9/h9H,1,3-7H2,2H3
InChIKeyCXCKFVVICRAUOS-UHFFFAOYSA-N
MW200.30 g/mol
LogP2.25
Rot. Bonds3

About methyl 2-(thian-4-ylmethyl)prop-2-enoate

methyl 2-(thian-4-ylmethyl)prop-2-enoate (PubChem CID 117266885) has the molecular formula C10H16O2S and a molecular weight of 200.30 g/mol. Its IUPAC name is methyl 2-(thian-4-ylmethyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-(thian-4-ylmethyl)prop-2-enoate
PubChem CID117266885
Molecular FormulaC10H16O2S
Molecular Weight200.30 g/mol
Exact Mass200.09
IUPAC Namemethyl 2-(thian-4-ylmethyl)prop-2-enoate
SMILESC=C(CC1CCSCC1)C(=O)OC
InChIInChI=1S/C10H16O2S/c1-8(10(11)12-2)7-9-3-5-13-6-4-9/h9H,1,3-7H2,2H3
InChIKeyCXCKFVVICRAUOS-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

methyl (3S)-5-methyl-4-methylidene-3-(2-methylsulfanylethyl)hexanoate
CID 58226564
Methyl 5-methyl-4-methylidene-3-(2-methylsulfanylethyl)hexanoate
CID 58226596
methyl (3R)-5-methyl-4-methylidene-3-(2-methylsulfanylethyl)hexanoate
CID 58226656
Ethyl 2-(3-thiabicyclo[4.1.0]heptan-7-yl)prop-2-enoate
CID 59702404
Methyl 2-(3-thiabicyclo[4.1.0]heptan-7-yl)prop-2-enoate
CID 59824548
Ethyl 2-(oxan-4-yl)-2,3-dihydrothiophene-4-carboxylate
CID 70998067
8-Methyl-3-methylidene-1-oxa-8-thioniaspiro[4.5]decan-2-one
CID 4442846
Methyl 2-(thiolan-3-yl)prop-2-enoate
CID 117266847
Methyl 2-(thian-4-yl)prop-2-enoate
CID 117266859
Methyl 2-(thiolan-3-ylmethyl)prop-2-enoate
CID 117266871
Methyl 2-[(1,1-dioxothian-4-yl)methyl]prop-2-enoate
CID 117266883
Methyl 2-(1,1-dioxothian-3-yl)prop-2-enoate
CID 117266896

Frequently Asked Questions

What is the IUPAC name of methyl 2-(thian-4-ylmethyl)prop-2-enoate?
The IUPAC name of methyl 2-(thian-4-ylmethyl)prop-2-enoate (CID 117266885) is methyl 2-(thian-4-ylmethyl)prop-2-enoate.
What is the SMILES notation for methyl 2-(thian-4-ylmethyl)prop-2-enoate?
The canonical SMILES for methyl 2-(thian-4-ylmethyl)prop-2-enoate is C=C(CC1CCSCC1)C(=O)OC.
What is the InChIKey of methyl 2-(thian-4-ylmethyl)prop-2-enoate?
The InChIKey is CXCKFVVICRAUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2S/c1-8(10(11)12-2)7-9-3-5-13-6-4-9/h9H,1,3-7H2,2H3.
What are the key properties of methyl 2-(thian-4-ylmethyl)prop-2-enoate?
methyl 2-(thian-4-ylmethyl)prop-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 methyl 2-(thian-4-ylmethyl)prop-2-enoate is sourced from PubChem (CID 117266885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).