3-(thian-2-ylmethyl)but-3-enoic acid

C10H16O2S — CID 117268691

IUPAC3-(thian-2-ylmethyl)but-3-enoic acid
SMILESC=C(CC(=O)O)CC1CCCCS1
InChIInChI=1S/C10H16O2S/c1-8(7-10(11)12)6-9-4-2-3-5-13-9/h9H,1-7H2,(H,11,12)
InChIKeyLPHFYKJNQDLPDY-UHFFFAOYSA-N
MW200.30 g/mol
LogP2.69
Rot. Bonds4

About 3-(thian-2-ylmethyl)but-3-enoic acid

3-(thian-2-ylmethyl)but-3-enoic acid (PubChem CID 117268691) has the molecular formula C10H16O2S and a molecular weight of 200.30 g/mol. Its IUPAC name is 3-(thian-2-ylmethyl)but-3-enoic acid.

Molecular Properties

Compound Name3-(thian-2-ylmethyl)but-3-enoic acid
PubChem CID117268691
Molecular FormulaC10H16O2S
Molecular Weight200.30 g/mol
Exact Mass200.09
IUPAC Name3-(thian-2-ylmethyl)but-3-enoic acid
SMILESC=C(CC(=O)O)CC1CCCCS1
InChIInChI=1S/C10H16O2S/c1-8(7-10(11)12)6-9-4-2-3-5-13-9/h9H,1-7H2,(H,11,12)
InChIKeyLPHFYKJNQDLPDY-UHFFFAOYSA-N
XLogP2.69
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.30
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(thiolan-2-ylmethyl)but-3-enoate
CID 117268636
3-oxo-3-(thian-2-ylmethylamino)propanoic acid
CID 80612290
methyl 2-(thian-2-yl)acetate
CID 89356872
5-(thian-2-ylmethylamino)pentanoic acid
CID 103257954
4-oxo-4-(thian-2-ylmethylamino)butanoic acid
CID 80596063
2-oxo-2-(thian-2-ylmethylamino)acetic acid
CID 80613174
2-[1-[(thian-2-ylmethylcarbamoylamino)methyl]cyclobutyl]acetic acid
CID 81166798
2-amino-3-(thian-2-ylmethylamino)propanoic acid
CID 80612859
2-[4-[(thian-2-ylmethylamino)methyl]phenyl]acetic acid
CID 103257966
2-(thian-2-ylmethyl)-1,3-dioxolane-4-carboxylic acid
CID 115094585
methyl 2-(thian-2-ylmethylamino)acetate
CID 80600319
2-(thian-2-yl)acetaldehyde
CID 83815216

Frequently Asked Questions

What is the IUPAC name of 3-(thian-2-ylmethyl)but-3-enoic acid?
The IUPAC name of 3-(thian-2-ylmethyl)but-3-enoic acid (CID 117268691) is 3-(thian-2-ylmethyl)but-3-enoic acid.
What is the SMILES notation for 3-(thian-2-ylmethyl)but-3-enoic acid?
The canonical SMILES for 3-(thian-2-ylmethyl)but-3-enoic acid is C=C(CC(=O)O)CC1CCCCS1.
What is the InChIKey of 3-(thian-2-ylmethyl)but-3-enoic acid?
The InChIKey is LPHFYKJNQDLPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2S/c1-8(7-10(11)12)6-9-4-2-3-5-13-9/h9H,1-7H2,(H,11,12).
What are the key properties of 3-(thian-2-ylmethyl)but-3-enoic acid?
3-(thian-2-ylmethyl)but-3-enoic acid has a molecular weight of 200.30 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(thian-2-ylmethyl)but-3-enoic acid is sourced from PubChem (CID 117268691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).