methyl 3-(thiolan-2-ylmethyl)but-3-enoate

C10H16O2S — CID 117268636

IUPACmethyl 3-(thiolan-2-ylmethyl)but-3-enoate
SMILESC=C(CC(=O)OC)CC1CCCS1
InChIInChI=1S/C10H16O2S/c1-8(7-10(11)12-2)6-9-4-3-5-13-9/h9H,1,3-7H2,2H3
InChIKeyIJFXBFFSVQPLJC-UHFFFAOYSA-N
MW200.30 g/mol
LogP2.39
Rot. Bonds4

About methyl 3-(thiolan-2-ylmethyl)but-3-enoate

methyl 3-(thiolan-2-ylmethyl)but-3-enoate (PubChem CID 117268636) has the molecular formula C10H16O2S and a molecular weight of 200.30 g/mol. Its IUPAC name is methyl 3-(thiolan-2-ylmethyl)but-3-enoate.

Molecular Properties

Compound Namemethyl 3-(thiolan-2-ylmethyl)but-3-enoate
PubChem CID117268636
Molecular FormulaC10H16O2S
Molecular Weight200.30 g/mol
Exact Mass200.09
IUPAC Namemethyl 3-(thiolan-2-ylmethyl)but-3-enoate
SMILESC=C(CC(=O)OC)CC1CCCS1
InChIInChI=1S/C10H16O2S/c1-8(7-10(11)12-2)6-9-4-3-5-13-9/h9H,1,3-7H2,2H3
InChIKeyIJFXBFFSVQPLJC-UHFFFAOYSA-N
XLogP2.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.30
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(thian-2-yl)acetate
CID 89356872
3-(thian-2-ylmethyl)but-3-enoic acid
CID 117268691
methyl 2-(thian-2-ylmethylamino)acetate
CID 80600319
methyl 3-(thian-2-yl)but-3-enoate
CID 117268580
methyl 3-(oxolan-2-ylmethyl)but-3-enoate
CID 117268632
ethyl 2-(thiolan-2-ylmethylamino)acetate
CID 80585602
ethyl 2-oxo-3-(thiolan-2-yl)propanoate
CID 46863587
methyl 3-[(1-methylpyrrolidin-3-yl)methyl]but-3-enoate
CID 117268361
methyl 2-methyl-4-(thiolan-2-ylmethylamino)but-2-enoate
CID 103256939
methyl 3-[(1-propan-2-ylpiperidin-3-yl)methyl]but-3-enoate
CID 117268756
2-(2-methoxyethylamino)-N-(thiolan-2-ylmethyl)acetamide;hydrochloride
CID 119790691
methyl (Z)-4-(thian-2-yl)but-2-enoate
CID 117266207

Frequently Asked Questions

What is the IUPAC name of methyl 3-(thiolan-2-ylmethyl)but-3-enoate?
The IUPAC name of methyl 3-(thiolan-2-ylmethyl)but-3-enoate (CID 117268636) is methyl 3-(thiolan-2-ylmethyl)but-3-enoate.
What is the SMILES notation for methyl 3-(thiolan-2-ylmethyl)but-3-enoate?
The canonical SMILES for methyl 3-(thiolan-2-ylmethyl)but-3-enoate is C=C(CC(=O)OC)CC1CCCS1.
What is the InChIKey of methyl 3-(thiolan-2-ylmethyl)but-3-enoate?
The InChIKey is IJFXBFFSVQPLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2S/c1-8(7-10(11)12-2)6-9-4-3-5-13-9/h9H,1,3-7H2,2H3.
What are the key properties of methyl 3-(thiolan-2-ylmethyl)but-3-enoate?
methyl 3-(thiolan-2-ylmethyl)but-3-enoate has a molecular weight of 200.30 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(thiolan-2-ylmethyl)but-3-enoate is sourced from PubChem (CID 117268636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).