butanedioic acid;prop-2-ene-1-thiol

C7H12O4S — CID 173017966

IUPACbutanedioic acid;prop-2-ene-1-thiol
SMILESC=CCS.O=C(O)CCC(=O)O
InChIInChI=1S/C4H6O4.C3H6S/c5-3(6)1-2-4(7)8;1-2-3-4/h1-2H2,(H,5,6)(H,7,8);2,4H,1,3H2
InChIKeyYSDMIJDZTCJYAK-UHFFFAOYSA-N
MW192.24 g/mol
LogP1.04
Rot. Bonds4

About butanedioic acid;prop-2-ene-1-thiol

butanedioic acid;prop-2-ene-1-thiol (PubChem CID 173017966) has the molecular formula C7H12O4S and a molecular weight of 192.24 g/mol. Its IUPAC name is butanedioic acid;prop-2-ene-1-thiol.

Molecular Properties

Compound Namebutanedioic acid;prop-2-ene-1-thiol
PubChem CID173017966
Molecular FormulaC7H12O4S
Molecular Weight192.24 g/mol
Exact Mass192.05
IUPAC Namebutanedioic acid;prop-2-ene-1-thiol
SMILESC=CCS.O=C(O)CCC(=O)O
InChIInChI=1S/C4H6O4.C3H6S/c5-3(6)1-2-4(7)8;1-2-3-4/h1-2H2,(H,5,6)(H,7,8);2,4H,1,3H2
InChIKeyYSDMIJDZTCJYAK-UHFFFAOYSA-N
XLogP1.04
TPSA74.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxyacetic acid;prop-2-ene-1-thiol
CID 88789188
butanedioic acid;ethene
CID 87532899
bis(butanedioic acid);silane
CID 173419629
butanedioic acid;hydrochloride
CID 87113713
trisodium;butanedioic acid
CID 175698490
bis(butanedioic acid);carbonic acid
CID 159577506
azane;butanedioic acid
CID 87070561
acetic acid;butanedioic acid;prop-2-enoic acid
CID 161289385
butanedioic acid;N-methylethenamine
CID 159613877
4-hydroxypent-4-enoic acid
CID 19591824
4-oxo-4-(prop-2-enylamino)butanoic acid
CID 5157666
gold;4-sulfanylbutanoic acid
CID 146171695

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;prop-2-ene-1-thiol?
The IUPAC name of butanedioic acid;prop-2-ene-1-thiol (CID 173017966) is butanedioic acid;prop-2-ene-1-thiol.
What is the SMILES notation for butanedioic acid;prop-2-ene-1-thiol?
The canonical SMILES for butanedioic acid;prop-2-ene-1-thiol is C=CCS.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;prop-2-ene-1-thiol?
The InChIKey is YSDMIJDZTCJYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O4.C3H6S/c5-3(6)1-2-4(7)8;1-2-3-4/h1-2H2,(H,5,6)(H,7,8);2,4H,1,3H2.
What are the key properties of butanedioic acid;prop-2-ene-1-thiol?
butanedioic acid;prop-2-ene-1-thiol has a molecular weight of 192.24 g/mol, XLogP of 1.04, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;prop-2-ene-1-thiol is sourced from PubChem (CID 173017966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).