1-bicyclo[2.2.1]heptanyloxycarbothioyloxymethanethioic S-acid

C9H12O3S2 — CID 87473196

IUPAC1-bicyclo[2.2.1]heptanyloxycarbothioyloxymethanethioic S-acid
SMILESO=C(S)OC(=S)OC12CCC(CC1)C2
InChIInChI=1S/C9H12O3S2/c10-7(13)11-8(14)12-9-3-1-6(5-9)2-4-9/h6H,1-5H2,(H,10,13)
InChIKeyASKDZTMQSKLMRN-UHFFFAOYSA-N
MW232.33 g/mol
LogP2.69
Rot. Bonds1

About 1-bicyclo[2.2.1]heptanyloxycarbothioyloxymethanethioic S-acid

1-bicyclo[2.2.1]heptanyloxycarbothioyloxymethanethioic S-acid (PubChem CID 87473196) has the molecular formula C9H12O3S2 and a molecular weight of 232.33 g/mol. Its IUPAC name is 1-bicyclo[2.2.1]heptanyloxycarbothioyloxymethanethioic S-acid.

Molecular Properties

Compound Name1-bicyclo[2.2.1]heptanyloxycarbothioyloxymethanethioic S-acid
PubChem CID87473196
Molecular FormulaC9H12O3S2
Molecular Weight232.33 g/mol
Exact Mass232.02
IUPAC Name1-bicyclo[2.2.1]heptanyloxycarbothioyloxymethanethioic S-acid
SMILESO=C(S)OC(=S)OC12CCC(CC1)C2
InChIInChI=1S/C9H12O3S2/c10-7(13)11-8(14)12-9-3-1-6(5-9)2-4-9/h6H,1-5H2,(H,10,13)
InChIKeyASKDZTMQSKLMRN-UHFFFAOYSA-N
XLogP2.69
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-bicyclo[2.2.1]heptanyl N-(1-bicyclo[2.2.1]heptanyloxycarbonyl)carbamate
CID 68502130
1-bicyclo[2.2.1]heptanyl 2,3,4,5,6-pentafluorobenzoate
CID 22294415
1-bicyclo[2.2.1]heptanyl prop-2-enoate;methyl prop-2-enoate
CID 175853176
1-bicyclo[7.2.1]dodecanyl prop-2-enoate
CID 169221867
1-bicyclo[2.2.1]heptanyloxyarsinic acid
CID 154427418
1-bicyclo[2.2.1]heptanyl prop-2-enoate;ethene;ethenyl acetate
CID 86759008
1-bicyclo[2.2.1]heptanyl 2-methyloctanoate
CID 175460609
1-bicyclo[2.2.1]heptanyloxymethylurea
CID 66779970
1-bicyclo[2.2.1]heptanyl 2-methoxy-3-phenylprop-2-enoate
CID 67127401
1-bicyclo[2.2.1]heptanyloxy-dihydroxy-imino-λ5-phosphane
CID 68501514
acetic acid;1-bicyclo[2.2.2]octanyl acetate
CID 70587796
(3,5-diacetyloxy-1-adamantyl) acetate
CID 14789836

Frequently Asked Questions

What is the IUPAC name of 1-bicyclo[2.2.1]heptanyloxycarbothioyloxymethanethioic S-acid?
The IUPAC name of 1-bicyclo[2.2.1]heptanyloxycarbothioyloxymethanethioic S-acid (CID 87473196) is 1-bicyclo[2.2.1]heptanyloxycarbothioyloxymethanethioic S-acid.
What is the SMILES notation for 1-bicyclo[2.2.1]heptanyloxycarbothioyloxymethanethioic S-acid?
The canonical SMILES for 1-bicyclo[2.2.1]heptanyloxycarbothioyloxymethanethioic S-acid is O=C(S)OC(=S)OC12CCC(CC1)C2.
What is the InChIKey of 1-bicyclo[2.2.1]heptanyloxycarbothioyloxymethanethioic S-acid?
The InChIKey is ASKDZTMQSKLMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3S2/c10-7(13)11-8(14)12-9-3-1-6(5-9)2-4-9/h6H,1-5H2,(H,10,13).
What are the key properties of 1-bicyclo[2.2.1]heptanyloxycarbothioyloxymethanethioic S-acid?
1-bicyclo[2.2.1]heptanyloxycarbothioyloxymethanethioic S-acid has a molecular weight of 232.33 g/mol, XLogP of 2.69, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bicyclo[2.2.1]heptanyloxycarbothioyloxymethanethioic S-acid is sourced from PubChem (CID 87473196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).