(Z)-6-(2-sulfanylidene-1,3-dioxolan-4-yl)hex-4-enoic acid

C9H12O4S — CID 101166230

IUPAC(Z)-6-(2-sulfanylidene-1,3-dioxolan-4-yl)hex-4-enoic acid
SMILESO=C(O)CC/C=C\CC1COC(=S)O1
InChIInChI=1S/C9H12O4S/c10-8(11)5-3-1-2-4-7-6-12-9(14)13-7/h1-2,7H,3-6H2,(H,10,11)/b2-1-
InChIKeyKSWMMCFHYBTSKD-UPHRSURJSA-N
MW216.26 g/mol
LogP1.50
Rot. Bonds5

About (Z)-6-(2-sulfanylidene-1,3-dioxolan-4-yl)hex-4-enoic acid

(Z)-6-(2-sulfanylidene-1,3-dioxolan-4-yl)hex-4-enoic acid (PubChem CID 101166230) has the molecular formula C9H12O4S and a molecular weight of 216.26 g/mol. Its IUPAC name is (Z)-6-(2-sulfanylidene-1,3-dioxolan-4-yl)hex-4-enoic acid.

Molecular Properties

Compound Name(Z)-6-(2-sulfanylidene-1,3-dioxolan-4-yl)hex-4-enoic acid
PubChem CID101166230
Molecular FormulaC9H12O4S
Molecular Weight216.26 g/mol
Exact Mass216.05
IUPAC Name(Z)-6-(2-sulfanylidene-1,3-dioxolan-4-yl)hex-4-enoic acid
SMILESO=C(O)CC/C=C\CC1COC(=S)O1
InChIInChI=1S/C9H12O4S/c10-8(11)5-3-1-2-4-7-6-12-9(14)13-7/h1-2,7H,3-6H2,(H,10,11)/b2-1-
InChIKeyKSWMMCFHYBTSKD-UPHRSURJSA-N
XLogP1.50
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4E,8E)-dodeca-4,8-dienedioic acid
CID 6537917
(Z)-6-(3-ethenyloxiran-2-yl)hex-4-enoic acid
CID 89260424
18-[(2R,3S)-3-ethyloxiran-2-yl]octadeca-4,7,10,13,16-pentaenoic acid
CID 171319447
18-(3-ethyloxiran-2-yl)octadeca-4,7,10,13,16-pentaenoic acid
CID 53394075
(4Z,7Z)-9-[3-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]oxiran-2-yl]nona-4,7-dienoic acid
CID 11638767
4-[(2E,26E)-28-(2-methylidene-1,3-dioxolan-4-yl)octacosa-2,26-dienyl]-1,3-dioxolan-2-one
CID 157420162
hept-4-enoic acid;hydrochloride
CID 143782457
(E)-octadec-4-enedioic acid
CID 166071490
(E)-6-[4-(2-hydroxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]hex-4-enoic acid
CID 14188289
(E)-pentadec-4-enedioic acid
CID 156873655
5-(5-methylfuran-2-yl)pent-4-enoic acid
CID 68523915
6-[2-(3-hydroxyhept-1-enyl)-5-oxocyclopentyl]hex-4-enoic acid
CID 54240901

Frequently Asked Questions

What is the IUPAC name of (Z)-6-(2-sulfanylidene-1,3-dioxolan-4-yl)hex-4-enoic acid?
The IUPAC name of (Z)-6-(2-sulfanylidene-1,3-dioxolan-4-yl)hex-4-enoic acid (CID 101166230) is (Z)-6-(2-sulfanylidene-1,3-dioxolan-4-yl)hex-4-enoic acid.
What is the SMILES notation for (Z)-6-(2-sulfanylidene-1,3-dioxolan-4-yl)hex-4-enoic acid?
The canonical SMILES for (Z)-6-(2-sulfanylidene-1,3-dioxolan-4-yl)hex-4-enoic acid is O=C(O)CC/C=C\CC1COC(=S)O1.
What is the InChIKey of (Z)-6-(2-sulfanylidene-1,3-dioxolan-4-yl)hex-4-enoic acid?
The InChIKey is KSWMMCFHYBTSKD-UPHRSURJSA-N. The full InChI is InChI=1S/C9H12O4S/c10-8(11)5-3-1-2-4-7-6-12-9(14)13-7/h1-2,7H,3-6H2,(H,10,11)/b2-1-.
What are the key properties of (Z)-6-(2-sulfanylidene-1,3-dioxolan-4-yl)hex-4-enoic acid?
(Z)-6-(2-sulfanylidene-1,3-dioxolan-4-yl)hex-4-enoic acid has a molecular weight of 216.26 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-(2-sulfanylidene-1,3-dioxolan-4-yl)hex-4-enoic acid is sourced from PubChem (CID 101166230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).