S-sulfanyl 4-propanoylbicyclo[2.2.2]octane-1-carbothioate

C12H18O2S2 — CID 138721490

IUPACS-sulfanyl 4-propanoylbicyclo[2.2.2]octane-1-carbothioate
SMILESCCC(=O)C12CCC(C(=O)SS)(CC1)CC2
InChIInChI=1S/C12H18O2S2/c1-2-9(13)11-3-6-12(7-4-11,8-5-11)10(14)16-15/h15H,2-8H2,1H3
InChIKeyRLPVDZOYZHPVQH-UHFFFAOYSA-N
MW258.41 g/mol
LogP3.41
Rot. Bonds3

About S-sulfanyl 4-propanoylbicyclo[2.2.2]octane-1-carbothioate

S-sulfanyl 4-propanoylbicyclo[2.2.2]octane-1-carbothioate (PubChem CID 138721490) has the molecular formula C12H18O2S2 and a molecular weight of 258.41 g/mol. Its IUPAC name is S-sulfanyl 4-propanoylbicyclo[2.2.2]octane-1-carbothioate.

Molecular Properties

Compound NameS-sulfanyl 4-propanoylbicyclo[2.2.2]octane-1-carbothioate
PubChem CID138721490
Molecular FormulaC12H18O2S2
Molecular Weight258.41 g/mol
Exact Mass258.07
IUPAC NameS-sulfanyl 4-propanoylbicyclo[2.2.2]octane-1-carbothioate
SMILESCCC(=O)C12CCC(C(=O)SS)(CC1)CC2
InChIInChI=1S/C12H18O2S2/c1-2-9(13)11-3-6-12(7-4-11,8-5-11)10(14)16-15/h15H,2-8H2,1H3
InChIKeyRLPVDZOYZHPVQH-UHFFFAOYSA-N
XLogP3.41
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1-propanoylcyclopropyl)propan-1-one
CID 5243904
1-[4-(2-methylpropyl)-1-bicyclo[2.2.1]heptanyl]propan-1-one
CID 159095306
1-[1-(difluoromethyl)cyclopropyl]propan-1-one
CID 121391930
1-propanoylcyclopropane-1-carboxylic acid
CID 89112237
2-(3,5-dimethyl-7-propanoyl-1-adamantyl)acetamide
CID 155338644
1-(1-methoxycyclooctyl)propan-1-one
CID 83225194
1-[1-(diethylamino)cyclopentyl]propan-1-one
CID 79070006
1-(1-tert-butylcyclopropyl)propan-1-one
CID 158981534
1-[1-[ethyl(methyl)amino]cyclopentyl]propan-1-one
CID 145420039
1-(1-ethoxy-4,4-dimethylcyclohexyl)propan-1-one
CID 83226738
1-[1-(aminomethyl)cyclobutyl]propan-1-one
CID 116600219
1-[1-(aminomethyl)cyclopentyl]propan-1-one
CID 116600810

Frequently Asked Questions

What is the IUPAC name of S-sulfanyl 4-propanoylbicyclo[2.2.2]octane-1-carbothioate?
The IUPAC name of S-sulfanyl 4-propanoylbicyclo[2.2.2]octane-1-carbothioate (CID 138721490) is S-sulfanyl 4-propanoylbicyclo[2.2.2]octane-1-carbothioate.
What is the SMILES notation for S-sulfanyl 4-propanoylbicyclo[2.2.2]octane-1-carbothioate?
The canonical SMILES for S-sulfanyl 4-propanoylbicyclo[2.2.2]octane-1-carbothioate is CCC(=O)C12CCC(C(=O)SS)(CC1)CC2.
What is the InChIKey of S-sulfanyl 4-propanoylbicyclo[2.2.2]octane-1-carbothioate?
The InChIKey is RLPVDZOYZHPVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2S2/c1-2-9(13)11-3-6-12(7-4-11,8-5-11)10(14)16-15/h15H,2-8H2,1H3.
What are the key properties of S-sulfanyl 4-propanoylbicyclo[2.2.2]octane-1-carbothioate?
S-sulfanyl 4-propanoylbicyclo[2.2.2]octane-1-carbothioate has a molecular weight of 258.41 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-sulfanyl 4-propanoylbicyclo[2.2.2]octane-1-carbothioate is sourced from PubChem (CID 138721490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).