(2,2-difluoro-2-sulfanylethyl) 3-hydroxyadamantane-1-carboxylate

C13H18F2O3S — CID 148762586

IUPAC(2,2-difluoro-2-sulfanylethyl) 3-hydroxyadamantane-1-carboxylate
SMILESO=C(OCC(F)(F)S)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C13H18F2O3S/c14-13(15,19)7-18-10(16)11-2-8-1-9(3-11)5-12(17,4-8)6-11/h8-9,17,19H,1-7H2
InChIKeyOGVOZOWCBOPMMS-UHFFFAOYSA-N
MW292.35 g/mol
LogP2.38
Rot. Bonds3

About (2,2-difluoro-2-sulfanylethyl) 3-hydroxyadamantane-1-carboxylate

(2,2-difluoro-2-sulfanylethyl) 3-hydroxyadamantane-1-carboxylate (PubChem CID 148762586) has the molecular formula C13H18F2O3S and a molecular weight of 292.35 g/mol. Its IUPAC name is (2,2-difluoro-2-sulfanylethyl) 3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name(2,2-difluoro-2-sulfanylethyl) 3-hydroxyadamantane-1-carboxylate
PubChem CID148762586
Molecular FormulaC13H18F2O3S
Molecular Weight292.35 g/mol
Exact Mass292.09
IUPAC Name(2,2-difluoro-2-sulfanylethyl) 3-hydroxyadamantane-1-carboxylate
SMILESO=C(OCC(F)(F)S)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C13H18F2O3S/c14-13(15,19)7-18-10(16)11-2-8-1-9(3-11)5-12(17,4-8)6-11/h8-9,17,19H,1-7H2
InChIKeyOGVOZOWCBOPMMS-UHFFFAOYSA-N
XLogP2.38
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium 1,1-difluoro-2-(3-hydroxyadamantane-1-carbonyl)oxyethanesulfonate
CID 59185153
2-[2,2-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]butanoyloxy]-1,1-difluoroethanesulfonic acid
CID 89418738
(3-amino-3-oxopropyl) 3-hydroxyadamantane-1-carboxylate
CID 18283851
2,2-difluoropropyl 3-[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethoxy]adamantane-1-carboxylate
CID 58264790
1,1,1-trifluoropropan-2-yl 3-hydroxyadamantane-1-carboxylate
CID 118258801
sodium 1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate
CID 86678053
sulfane;1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonic acid
CID 175782295
2,2-difluoropropyl 3-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]adamantane-1-carboxylate
CID 157260819
[2-(1-adamantylamino)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate
CID 18532833
(2-bromo-2,2-difluoroethyl) adamantane-1-carboxylate
CID 59185161
[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl] 3-[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethoxy]adamantane-1-carboxylate
CID 58264812
(4-tert-butylphenyl)methyl 3-hydroxyadamantane-1-carboxylate
CID 5006139

Frequently Asked Questions

What is the IUPAC name of (2,2-difluoro-2-sulfanylethyl) 3-hydroxyadamantane-1-carboxylate?
The IUPAC name of (2,2-difluoro-2-sulfanylethyl) 3-hydroxyadamantane-1-carboxylate (CID 148762586) is (2,2-difluoro-2-sulfanylethyl) 3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for (2,2-difluoro-2-sulfanylethyl) 3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for (2,2-difluoro-2-sulfanylethyl) 3-hydroxyadamantane-1-carboxylate is O=C(OCC(F)(F)S)C12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of (2,2-difluoro-2-sulfanylethyl) 3-hydroxyadamantane-1-carboxylate?
The InChIKey is OGVOZOWCBOPMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2O3S/c14-13(15,19)7-18-10(16)11-2-8-1-9(3-11)5-12(17,4-8)6-11/h8-9,17,19H,1-7H2.
What are the key properties of (2,2-difluoro-2-sulfanylethyl) 3-hydroxyadamantane-1-carboxylate?
(2,2-difluoro-2-sulfanylethyl) 3-hydroxyadamantane-1-carboxylate has a molecular weight of 292.35 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-difluoro-2-sulfanylethyl) 3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 148762586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).