2-hydroxypropanethioic S-acid;3-prop-2-enoxyprop-1-ene

C9H16O3S — CID 86631788

IUPAC2-hydroxypropanethioic S-acid;3-prop-2-enoxyprop-1-ene
SMILESC=CCOCC=C.CC(O)C(=O)S
InChIInChI=1S/C6H10O.C3H6O2S/c1-3-5-7-6-4-2;1-2(4)3(5)6/h3-4H,1-2,5-6H2;2,4H,1H3,(H,5,6)
InChIKeyPPDHDKFCKRSILA-UHFFFAOYSA-N
MW204.29 g/mol
LogP1.20
Rot. Bonds5

About 2-hydroxypropanethioic S-acid;3-prop-2-enoxyprop-1-ene

2-hydroxypropanethioic S-acid;3-prop-2-enoxyprop-1-ene (PubChem CID 86631788) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is 2-hydroxypropanethioic S-acid;3-prop-2-enoxyprop-1-ene.

Molecular Properties

Compound Name2-hydroxypropanethioic S-acid;3-prop-2-enoxyprop-1-ene
PubChem CID86631788
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Name2-hydroxypropanethioic S-acid;3-prop-2-enoxyprop-1-ene
SMILESC=CCOCC=C.CC(O)C(=O)S
InChIInChI=1S/C6H10O.C3H6O2S/c1-3-5-7-6-4-2;1-2(4)3(5)6/h3-4H,1-2,5-6H2;2,4H,1H3,(H,5,6)
InChIKeyPPDHDKFCKRSILA-UHFFFAOYSA-N
XLogP1.20
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-hydroxypropanethioic S-acid;3-prop-2-enoxyprop-1-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butane-1,3-diol;3-prop-2-enoxyprop-1-ene
CID 22165027
carbonic acid;prop-1-ene;3-prop-2-enoxyprop-1-ene
CID 87667724
2-[2-(1-hydroxyethyl)but-3-enoyloxy]acetic acid;3-prop-2-enoxyprop-1-ene
CID 174811941
2-hydroxypropanoic acid;prop-2-enoxymethyl 2-methylprop-2-enoate
CID 118254217
tris(prop-1-ene);3-prop-2-enoxyprop-1-ene
CID 175414947
CID 87625662
CID 87625662
Potassium allyloxide
CID 87828396
3-prop-2-enoxyprop-1-ene;3-sulfanylpropane-1,2-diol
CID 174776061
1-(prop-2-enoxymethylamino)ethanol
CID 173480305
prop-2-enyl 3-hydroxybutanoate
CID 14360290
(E)-5-prop-2-enoxypent-3-en-2-one
CID 45085584
2-prop-2-enoxyacetate
CID 19028340

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropanethioic S-acid;3-prop-2-enoxyprop-1-ene?
The IUPAC name of 2-hydroxypropanethioic S-acid;3-prop-2-enoxyprop-1-ene (CID 86631788) is 2-hydroxypropanethioic S-acid;3-prop-2-enoxyprop-1-ene.
What is the SMILES notation for 2-hydroxypropanethioic S-acid;3-prop-2-enoxyprop-1-ene?
The canonical SMILES for 2-hydroxypropanethioic S-acid;3-prop-2-enoxyprop-1-ene is C=CCOCC=C.CC(O)C(=O)S.
What is the InChIKey of 2-hydroxypropanethioic S-acid;3-prop-2-enoxyprop-1-ene?
The InChIKey is PPDHDKFCKRSILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O.C3H6O2S/c1-3-5-7-6-4-2;1-2(4)3(5)6/h3-4H,1-2,5-6H2;2,4H,1H3,(H,5,6).
What are the key properties of 2-hydroxypropanethioic S-acid;3-prop-2-enoxyprop-1-ene?
2-hydroxypropanethioic S-acid;3-prop-2-enoxyprop-1-ene has a molecular weight of 204.29 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropanethioic S-acid;3-prop-2-enoxyprop-1-ene is sourced from PubChem (CID 86631788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).