2-[2-(1-adamantyl)ethylsulfanyl]-N-(2,2,2-trifluoroethyl)acetamide

C16H24F3NOS — CID 112769079

IUPAC2-[2-(1-adamantyl)ethylsulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CSCCC12CC3CC(CC(C3)C1)C2)NCC(F)(F)F
InChIInChI=1S/C16H24F3NOS/c17-16(18,19)10-20-14(21)9-22-2-1-15-6-11-3-12(7-15)5-13(4-11)8-15/h11-13H,1-10H2,(H,20,21)
InChIKeyRRPMVLQDNOGKRX-UHFFFAOYSA-N
MW335.44 g/mol
LogP4.00
Rot. Bonds6

About 2-[2-(1-adamantyl)ethylsulfanyl]-N-(2,2,2-trifluoroethyl)acetamide

2-[2-(1-adamantyl)ethylsulfanyl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 112769079) has the molecular formula C16H24F3NOS and a molecular weight of 335.44 g/mol. Its IUPAC name is 2-[2-(1-adamantyl)ethylsulfanyl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[2-(1-adamantyl)ethylsulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID112769079
Molecular FormulaC16H24F3NOS
Molecular Weight335.44 g/mol
Exact Mass335.15
IUPAC Name2-[2-(1-adamantyl)ethylsulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CSCCC12CC3CC(CC(C3)C1)C2)NCC(F)(F)F
InChIInChI=1S/C16H24F3NOS/c17-16(18,19)10-20-14(21)9-22-2-1-15-6-11-3-12(7-15)5-13(4-11)8-15/h11-13H,1-10H2,(H,20,21)
InChIKeyRRPMVLQDNOGKRX-UHFFFAOYSA-N
XLogP4.00
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(1-adamantyl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]acetamide
CID 7601341
2-butylsulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 112781221
2-(3-bromo-1-adamantyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 102603283
N-[2-(1-adamantyl)ethyl]-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetamide
CID 26878699
3-[2-(1-adamantyl)ethylsulfanyl]propan-1-ol
CID 66113859
2-[1-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylmethyl]cyclopropyl]acetic acid
CID 65442677
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(5S,7S)-3-hydroxy-1-adamantyl]acetate
CID 9127609
2-benzylsulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 78760684
(5S,7S)-3-chloro-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]adamantane-1-carboxamide
CID 7535378
tert-butyl N-[2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylethyl]carbamate
CID 84557446
N-[2-(1-adamantyl)ethyl]-2-(methylamino)acetamide
CID 119679471
N-(1-adamantylmethyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetamide
CID 51570177

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-adamantyl)ethylsulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[2-(1-adamantyl)ethylsulfanyl]-N-(2,2,2-trifluoroethyl)acetamide (CID 112769079) is 2-[2-(1-adamantyl)ethylsulfanyl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[2-(1-adamantyl)ethylsulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[2-(1-adamantyl)ethylsulfanyl]-N-(2,2,2-trifluoroethyl)acetamide is O=C(CSCCC12CC3CC(CC(C3)C1)C2)NCC(F)(F)F.
What is the InChIKey of 2-[2-(1-adamantyl)ethylsulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is RRPMVLQDNOGKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3NOS/c17-16(18,19)10-20-14(21)9-22-2-1-15-6-11-3-12(7-15)5-13(4-11)8-15/h11-13H,1-10H2,(H,20,21).
What are the key properties of 2-[2-(1-adamantyl)ethylsulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[2-(1-adamantyl)ethylsulfanyl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 335.44 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-adamantyl)ethylsulfanyl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 112769079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).