1-(1-adamantyl)-2-(furan-2-ylmethylsulfanyl)ethanone

C17H22O2S — CID 4074413

IUPAC1-(1-adamantyl)-2-(furan-2-ylmethylsulfanyl)ethanone
SMILESO=C(CSCc1ccco1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H22O2S/c18-16(11-20-10-15-2-1-3-19-15)17-7-12-4-13(8-17)6-14(5-12)9-17/h1-3,12-14H,4-11H2
InChIKeyLOKOBMOTRBQQPG-UHFFFAOYSA-N
MW290.43 g/mol
LogP4.30
Rot. Bonds5

About 1-(1-adamantyl)-2-(furan-2-ylmethylsulfanyl)ethanone

1-(1-adamantyl)-2-(furan-2-ylmethylsulfanyl)ethanone (PubChem CID 4074413) has the molecular formula C17H22O2S and a molecular weight of 290.43 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-(furan-2-ylmethylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(1-adamantyl)-2-(furan-2-ylmethylsulfanyl)ethanone
PubChem CID4074413
Molecular FormulaC17H22O2S
Molecular Weight290.43 g/mol
Exact Mass290.13
IUPAC Name1-(1-adamantyl)-2-(furan-2-ylmethylsulfanyl)ethanone
SMILESO=C(CSCc1ccco1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H22O2S/c18-16(11-20-10-15-2-1-3-19-15)17-7-12-4-13(8-17)6-14(5-12)9-17/h1-3,12-14H,4-11H2
InChIKeyLOKOBMOTRBQQPG-UHFFFAOYSA-N
XLogP4.30
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(furan-2-ylmethylsulfanyl)-N-(4-methylcyclohexyl)acetamide
CID 112780850
1-(1-adamantyl)-2-(furan-2-ylmethylsulfanyl)-N-methylethanamine
CID 64609702
1-(1-adamantyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4794744
N-[[1-(furan-2-ylmethyl)piperidin-4-yl]methyl]adamantane-1-carboxamide
CID 16896113
N-[(1S,2R)-2-(furan-2-ylmethyl)cyclohexyl]adamantane-1-carboxamide
CID 40573046
1-[(E)-1-(1-adamantyl)ethylideneamino]-3-(furan-2-ylmethyl)urea
CID 95068239
N-(cyclohexylmethyl)-2-(furan-2-ylmethylsulfanyl)acetamide
CID 112780967
2-amino-2-cyclopropyl-3-(furan-2-ylmethylsulfanyl)propanamide
CID 63918027
2-(furan-2-ylmethylsulfanyl)-1-phenothiazin-10-ylethanone
CID 23744213
ethyl 5-(furan-2-ylmethylsulfanyl)-4-oxopentanoate
CID 103485680
1-(4-chlorophenyl)-2-(furan-2-ylmethylsulfanyl)ethanone
CID 43412900
[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 7190863

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2-(furan-2-ylmethylsulfanyl)ethanone?
The IUPAC name of 1-(1-adamantyl)-2-(furan-2-ylmethylsulfanyl)ethanone (CID 4074413) is 1-(1-adamantyl)-2-(furan-2-ylmethylsulfanyl)ethanone.
What is the SMILES notation for 1-(1-adamantyl)-2-(furan-2-ylmethylsulfanyl)ethanone?
The canonical SMILES for 1-(1-adamantyl)-2-(furan-2-ylmethylsulfanyl)ethanone is O=C(CSCc1ccco1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-2-(furan-2-ylmethylsulfanyl)ethanone?
The InChIKey is LOKOBMOTRBQQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O2S/c18-16(11-20-10-15-2-1-3-19-15)17-7-12-4-13(8-17)6-14(5-12)9-17/h1-3,12-14H,4-11H2.
What are the key properties of 1-(1-adamantyl)-2-(furan-2-ylmethylsulfanyl)ethanone?
1-(1-adamantyl)-2-(furan-2-ylmethylsulfanyl)ethanone has a molecular weight of 290.43 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2-(furan-2-ylmethylsulfanyl)ethanone is sourced from PubChem (CID 4074413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).