bis(benzenecarbothioic S-acid);methyl 2-phenylacetate

C23H22O4S2 — CID 87890916

IUPACbis(benzenecarbothioic S-acid);methyl 2-phenylacetate
SMILESCOC(=O)Cc1ccccc1.O=C(S)c1ccccc1.O=C(S)c1ccccc1
InChIInChI=1S/C9H10O2.2C7H6OS/c1-11-9(10)7-8-5-3-2-4-6-8;2*8-7(9)6-4-2-1-3-5-6/h2-6H,7H2,1H3;2*1-5H,(H,8,9)
InChIKeyDCRSTLIIMCJDKW-UHFFFAOYSA-N
MW426.56 g/mol
LogP4.92
Rot. Bonds4

About bis(benzenecarbothioic S-acid);methyl 2-phenylacetate

bis(benzenecarbothioic S-acid);methyl 2-phenylacetate (PubChem CID 87890916) has the molecular formula C23H22O4S2 and a molecular weight of 426.56 g/mol. Its IUPAC name is bis(benzenecarbothioic S-acid);methyl 2-phenylacetate.

Molecular Properties

Compound Namebis(benzenecarbothioic S-acid);methyl 2-phenylacetate
PubChem CID87890916
Molecular FormulaC23H22O4S2
Molecular Weight426.56 g/mol
Exact Mass426.10
IUPAC Namebis(benzenecarbothioic S-acid);methyl 2-phenylacetate
SMILESCOC(=O)Cc1ccccc1.O=C(S)c1ccccc1.O=C(S)c1ccccc1
InChIInChI=1S/C9H10O2.2C7H6OS/c1-11-9(10)7-8-5-3-2-4-6-8;2*8-7(9)6-4-2-1-3-5-6/h2-6H,7H2,1H3;2*1-5H,(H,8,9)
InChIKeyDCRSTLIIMCJDKW-UHFFFAOYSA-N
XLogP4.92
TPSA60.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 172801156
CID 172801156
carbon dioxide;methyl 2-phenylacetate
CID 159198536
methyl 2-phenylacetate;pyridine
CID 22282999
hexakis(methyl 2-phenylacetate);hexakis(N-phenylacetamide)
CID 174503010
2-[3-(2-methoxy-2-oxoethyl)phenyl]ethanethioic S-acid
CID 87853811
methyl 2-(4-phenylmethoxyphenyl)acetate
CID 2756645
ethane;methyl 2-[4-[3-[4-(2-phenylacetyl)phenyl]prop-1-en-2-yl]phenyl]acetate
CID 145312814
bis(methyl 2-phenoxyacetate);hexakis(methyl 2-phenylacetate);bis(2-phenylacetic acid)
CID 174488693
methyl 2-[5-(2-phenylethyl)-3-pyridinyl]acetate
CID 177349061
methyl (E)-3-phenylpent-3-enoate
CID 10012736
cyclohexyl 2-phenylacetate;methyl 2-phenylacetate
CID 5314269
methyl 2-[4-[chloro(phenyl)methyl]phenyl]acetate
CID 10826221

Frequently Asked Questions

What is the IUPAC name of bis(benzenecarbothioic S-acid);methyl 2-phenylacetate?
The IUPAC name of bis(benzenecarbothioic S-acid);methyl 2-phenylacetate (CID 87890916) is bis(benzenecarbothioic S-acid);methyl 2-phenylacetate.
What is the SMILES notation for bis(benzenecarbothioic S-acid);methyl 2-phenylacetate?
The canonical SMILES for bis(benzenecarbothioic S-acid);methyl 2-phenylacetate is COC(=O)Cc1ccccc1.O=C(S)c1ccccc1.O=C(S)c1ccccc1.
What is the InChIKey of bis(benzenecarbothioic S-acid);methyl 2-phenylacetate?
The InChIKey is DCRSTLIIMCJDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2.2C7H6OS/c1-11-9(10)7-8-5-3-2-4-6-8;2*8-7(9)6-4-2-1-3-5-6/h2-6H,7H2,1H3;2*1-5H,(H,8,9).
What are the key properties of bis(benzenecarbothioic S-acid);methyl 2-phenylacetate?
bis(benzenecarbothioic S-acid);methyl 2-phenylacetate has a molecular weight of 426.56 g/mol, XLogP of 4.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(benzenecarbothioic S-acid);methyl 2-phenylacetate is sourced from PubChem (CID 87890916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).