S-phenyl adamantane-1-carbothioate

C34H40O2S2 — CID 139084175

IUPACS-phenyl adamantane-1-carbothioate
SMILESO=C(Sc1ccccc1)C12CC3CC(CC(C3)C1)C2.O=C(Sc1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/2C17H20OS/c2*18-16(19-15-4-2-1-3-5-15)17-9-12-6-13(10-17)8-14(7-12)11-17/h2*1-5,12-14H,6-11H2
InChIKeyXSBGNMUWPDPJQS-UHFFFAOYSA-N
MW544.83 g/mol
LogP9.04
Rot. Bonds4

About S-phenyl adamantane-1-carbothioate

S-phenyl adamantane-1-carbothioate (PubChem CID 139084175) has the molecular formula C34H40O2S2 and a molecular weight of 544.83 g/mol. Its IUPAC name is S-phenyl adamantane-1-carbothioate.

Molecular Properties

Compound NameS-phenyl adamantane-1-carbothioate
PubChem CID139084175
Molecular FormulaC34H40O2S2
Molecular Weight544.83 g/mol
Exact Mass544.25
IUPAC NameS-phenyl adamantane-1-carbothioate
SMILESO=C(Sc1ccccc1)C12CC3CC(CC(C3)C1)C2.O=C(Sc1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/2C17H20OS/c2*18-16(19-15-4-2-1-3-5-15)17-9-12-6-13(10-17)8-14(7-12)11-17/h2*1-5,12-14H,6-11H2
InChIKeyXSBGNMUWPDPJQS-UHFFFAOYSA-N
XLogP9.04
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.83
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(adamantane-1-carboxylic acid);iodobenzene
CID 175091348
adamantane-1-carboxylic acid;benzamide
CID 175381809
3-(1-adamantyl)-2-phenylsulfanylpropanoic acid
CID 57371555
S-phenyl 2,2-dimethylcyclopropane-1-carbothioate
CID 122535305
3-(1-adamantyl)-2-methyl-3-phenylprop-2-enoic acid
CID 68789532
N-(benzenecarbonothioyl)adamantane-1-carboxamide
CID 135032274
N-[2-[adamantane-1-carbonyl(1-adamantyl)amino]phenyl]-N-(1-adamantyl)adamantane-1-carboxamide
CID 171577021
1-adamantyl-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)methanone
CID 584850
(2E)-1-(1-adamantyl)-5-phenylpenta-2,4-dien-1-one
CID 20763924
1-adamantyl(1,3-dihydroisoindol-2-yl)methanone
CID 71559523
1-adamantyl-(2-methylphenyl)methanone
CID 62796226
trisodium;tris([1-adamantyl(phenyl)methylidene]azanide);benzene
CID 139152158

Frequently Asked Questions

What is the IUPAC name of S-phenyl adamantane-1-carbothioate?
The IUPAC name of S-phenyl adamantane-1-carbothioate (CID 139084175) is S-phenyl adamantane-1-carbothioate.
What is the SMILES notation for S-phenyl adamantane-1-carbothioate?
The canonical SMILES for S-phenyl adamantane-1-carbothioate is O=C(Sc1ccccc1)C12CC3CC(CC(C3)C1)C2.O=C(Sc1ccccc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of S-phenyl adamantane-1-carbothioate?
The InChIKey is XSBGNMUWPDPJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H20OS/c2*18-16(19-15-4-2-1-3-5-15)17-9-12-6-13(10-17)8-14(7-12)11-17/h2*1-5,12-14H,6-11H2.
What are the key properties of S-phenyl adamantane-1-carbothioate?
S-phenyl adamantane-1-carbothioate has a molecular weight of 544.83 g/mol, XLogP of 9.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl adamantane-1-carbothioate is sourced from PubChem (CID 139084175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).