(Z)-5-(thiolan-3-yl)pent-3-enoic acid

C9H14O2S — CID 117267433

IUPAC(Z)-5-(thiolan-3-yl)pent-3-enoic acid
SMILESO=C(O)C/C=C\CC1CCSC1
InChIInChI=1S/C9H14O2S/c10-9(11)4-2-1-3-8-5-6-12-7-8/h1-2,8H,3-7H2,(H,10,11)/b2-1-
InChIKeyLEPLBIHIWHNSNP-UPHRSURJSA-N
MW186.28 g/mol
LogP2.16
Rot. Bonds4

About (Z)-5-(thiolan-3-yl)pent-3-enoic acid

(Z)-5-(thiolan-3-yl)pent-3-enoic acid (PubChem CID 117267433) has the molecular formula C9H14O2S and a molecular weight of 186.28 g/mol. Its IUPAC name is (Z)-5-(thiolan-3-yl)pent-3-enoic acid.

Molecular Properties

Compound Name(Z)-5-(thiolan-3-yl)pent-3-enoic acid
PubChem CID117267433
Molecular FormulaC9H14O2S
Molecular Weight186.28 g/mol
Exact Mass186.07
IUPAC Name(Z)-5-(thiolan-3-yl)pent-3-enoic acid
SMILESO=C(O)C/C=C\CC1CCSC1
InChIInChI=1S/C9H14O2S/c10-9(11)4-2-1-3-8-5-6-12-7-8/h1-2,8H,3-7H2,(H,10,11)/b2-1-
InChIKeyLEPLBIHIWHNSNP-UPHRSURJSA-N
XLogP2.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 52.16
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

(1S,2R)-2-(1,3-dithiolan-2-yl)cyclopent-3-ene-1-carboxylic acid
CID 22788691
(1S,2S)-2-(1,3-dithiolan-2-yl)cyclopent-3-ene-1-carboxylic acid
CID 22788699
2,5-Dimethyl-2,3-dihydrothiophene-3-carboxylic acid
CID 91094956
2-[2-(2-methyl-5-propan-2-yl-3H-thiophen-2-yl)ethylsulfanyl]acetic acid
CID 129243427
3-(2-Cyclohex-3-en-1-ylethylsulfanyl)propanoic acid
CID 148733692
(1R,2R)-2-(1,3-dithiolan-2-yl)cyclopent-3-ene-1-carboxylic acid
CID 149434640
2-(Acetylsulfanylmethyl)pent-3-enoic acid
CID 152760636
(2Z)-2-propylidenethiolane-3-carboxylic acid
CID 174244305
2-(1,3-Dithiolan-2-yl)cyclopent-3-ene-1-carboxylic acid
CID 21551965
1-(Ethylsulfanyl)cyclopent-3-ene-1-carboxylic acid
CID 65353031
1-Propylsulfanylcyclopent-3-ene-1-carboxylic acid
CID 65353032
1-Propan-2-ylsulfanylcyclopent-3-ene-1-carboxylic acid
CID 65353033

Frequently Asked Questions

What is the IUPAC name of (Z)-5-(thiolan-3-yl)pent-3-enoic acid?
The IUPAC name of (Z)-5-(thiolan-3-yl)pent-3-enoic acid (CID 117267433) is (Z)-5-(thiolan-3-yl)pent-3-enoic acid.
What is the SMILES notation for (Z)-5-(thiolan-3-yl)pent-3-enoic acid?
The canonical SMILES for (Z)-5-(thiolan-3-yl)pent-3-enoic acid is O=C(O)C/C=C\CC1CCSC1.
What is the InChIKey of (Z)-5-(thiolan-3-yl)pent-3-enoic acid?
The InChIKey is LEPLBIHIWHNSNP-UPHRSURJSA-N. The full InChI is InChI=1S/C9H14O2S/c10-9(11)4-2-1-3-8-5-6-12-7-8/h1-2,8H,3-7H2,(H,10,11)/b2-1-.
What are the key properties of (Z)-5-(thiolan-3-yl)pent-3-enoic acid?
(Z)-5-(thiolan-3-yl)pent-3-enoic acid has a molecular weight of 186.28 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-(thiolan-3-yl)pent-3-enoic acid is sourced from PubChem (CID 117267433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).