benzenecarbodithioic acid;2-hydroxyethyl 2-methylpropanoate

C13H18O3S2 — CID 86674215

IUPACbenzenecarbodithioic acid;2-hydroxyethyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCO.S=C(S)c1ccccc1
InChIInChI=1S/C7H6S2.C6H12O3/c8-7(9)6-4-2-1-3-5-6;1-5(2)6(8)9-4-3-7/h1-5H,(H,8,9);5,7H,3-4H2,1-2H3
InChIKeyUDQSIZUMPQWTKK-UHFFFAOYSA-N
MW286.42 g/mol
LogP2.47
Rot. Bonds4

About benzenecarbodithioic acid;2-hydroxyethyl 2-methylpropanoate

benzenecarbodithioic acid;2-hydroxyethyl 2-methylpropanoate (PubChem CID 86674215) has the molecular formula C13H18O3S2 and a molecular weight of 286.42 g/mol. Its IUPAC name is benzenecarbodithioic acid;2-hydroxyethyl 2-methylpropanoate.

Molecular Properties

Compound Namebenzenecarbodithioic acid;2-hydroxyethyl 2-methylpropanoate
PubChem CID86674215
Molecular FormulaC13H18O3S2
Molecular Weight286.42 g/mol
Exact Mass286.07
IUPAC Namebenzenecarbodithioic acid;2-hydroxyethyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCO.S=C(S)c1ccccc1
InChIInChI=1S/C7H6S2.C6H12O3/c8-7(9)6-4-2-1-3-5-6;1-5(2)6(8)9-4-3-7/h1-5H,(H,8,9);5,7H,3-4H2,1-2H3
InChIKeyUDQSIZUMPQWTKK-UHFFFAOYSA-N
XLogP2.47
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzenecarbodithioic acid;2-hydroxyethyl 2-methylpropanoate?
The IUPAC name of benzenecarbodithioic acid;2-hydroxyethyl 2-methylpropanoate (CID 86674215) is benzenecarbodithioic acid;2-hydroxyethyl 2-methylpropanoate.
What is the SMILES notation for benzenecarbodithioic acid;2-hydroxyethyl 2-methylpropanoate?
The canonical SMILES for benzenecarbodithioic acid;2-hydroxyethyl 2-methylpropanoate is CC(C)C(=O)OCCO.S=C(S)c1ccccc1.
What is the InChIKey of benzenecarbodithioic acid;2-hydroxyethyl 2-methylpropanoate?
The InChIKey is UDQSIZUMPQWTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6S2.C6H12O3/c8-7(9)6-4-2-1-3-5-6;1-5(2)6(8)9-4-3-7/h1-5H,(H,8,9);5,7H,3-4H2,1-2H3.
What are the key properties of benzenecarbodithioic acid;2-hydroxyethyl 2-methylpropanoate?
benzenecarbodithioic acid;2-hydroxyethyl 2-methylpropanoate has a molecular weight of 286.42 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzenecarbodithioic acid;2-hydroxyethyl 2-methylpropanoate is sourced from PubChem (CID 86674215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).