ethanethioic S-acid;prop-1-ene

C5H10OS — CID 174856563

IUPACethanethioic S-acid;prop-1-ene
SMILESC=CC.CC(=O)S
InChIInChI=1S/C3H6.C2H4OS/c1-3-2;1-2(3)4/h3H,1H2,2H3;1H3,(H,3,4)
InChIKeyFWZNTRREQOAQIF-UHFFFAOYSA-N
MW118.20 g/mol
LogP1.65
Rot. Bonds

About ethanethioic S-acid;prop-1-ene

ethanethioic S-acid;prop-1-ene (PubChem CID 174856563) has the molecular formula C5H10OS and a molecular weight of 118.20 g/mol. Its IUPAC name is ethanethioic S-acid;prop-1-ene.

Molecular Properties

Compound Nameethanethioic S-acid;prop-1-ene
PubChem CID174856563
Molecular FormulaC5H10OS
Molecular Weight118.20 g/mol
Exact Mass118.05
IUPAC Nameethanethioic S-acid;prop-1-ene
SMILESC=CC.CC(=O)S
InChIInChI=1S/C3H6.C2H4OS/c1-3-2;1-2(3)4/h3H,1H2,2H3;1H3,(H,3,4)
InChIKeyFWZNTRREQOAQIF-UHFFFAOYSA-N
XLogP1.65
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.20
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

carbamothioic S-acid;prop-1-ene
CID 87430768
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CID 157292140
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CID 87718804
propane;propan-2-one;prop-1-ene
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CID 159968490
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CID 90994194
ethanethioic S-acid;gadolinium
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CID 174985064
carbonic acid;phosphane;prop-1-ene
CID 174648548
2-methylprop-2-enoic acid;tris(prop-1-ene)
CID 160578185
methane;N-methylmethanimine;propan-2-one;prop-1-ene
CID 159454527
disodium;prop-1-ene;carbonate
CID 174861808

Frequently Asked Questions

What is the IUPAC name of ethanethioic S-acid;prop-1-ene?
The IUPAC name of ethanethioic S-acid;prop-1-ene (CID 174856563) is ethanethioic S-acid;prop-1-ene.
What is the SMILES notation for ethanethioic S-acid;prop-1-ene?
The canonical SMILES for ethanethioic S-acid;prop-1-ene is C=CC.CC(=O)S.
What is the InChIKey of ethanethioic S-acid;prop-1-ene?
The InChIKey is FWZNTRREQOAQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6.C2H4OS/c1-3-2;1-2(3)4/h3H,1H2,2H3;1H3,(H,3,4).
What are the key properties of ethanethioic S-acid;prop-1-ene?
ethanethioic S-acid;prop-1-ene has a molecular weight of 118.20 g/mol, XLogP of 1.65, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethanethioic S-acid;prop-1-ene is sourced from PubChem (CID 174856563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).