4-[2-(1-adamantyl)ethylsulfanyl]butan-2-amine

C16H29NS — CID 66233949

IUPAC4-[2-(1-adamantyl)ethylsulfanyl]butan-2-amine
SMILESCC(N)CCSCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H29NS/c1-12(17)2-4-18-5-3-16-9-13-6-14(10-16)8-15(7-13)11-16/h12-15H,2-11,17H2,1H3
InChIKeyBEDLOLAWHJXPIH-UHFFFAOYSA-N
MW267.48 g/mol
LogP4.06
Rot. Bonds6

About 4-[2-(1-adamantyl)ethylsulfanyl]butan-2-amine

4-[2-(1-adamantyl)ethylsulfanyl]butan-2-amine (PubChem CID 66233949) has the molecular formula C16H29NS and a molecular weight of 267.48 g/mol. Its IUPAC name is 4-[2-(1-adamantyl)ethylsulfanyl]butan-2-amine.

Molecular Properties

Compound Name4-[2-(1-adamantyl)ethylsulfanyl]butan-2-amine
PubChem CID66233949
Molecular FormulaC16H29NS
Molecular Weight267.48 g/mol
Exact Mass267.20
IUPAC Name4-[2-(1-adamantyl)ethylsulfanyl]butan-2-amine
SMILESCC(N)CCSCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H29NS/c1-12(17)2-4-18-5-3-16-9-13-6-14(10-16)8-15(7-13)11-16/h12-15H,2-11,17H2,1H3
InChIKeyBEDLOLAWHJXPIH-UHFFFAOYSA-N
XLogP4.06
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.48
LogP ≤ 54.06
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

3-[2-(1-adamantyl)ethylsulfanyl]butan-1-ol
CID 66138815
3-[2-(1-adamantyl)ethylsulfanyl]propan-1-ol
CID 66113859
5-(1-adamantyl)-3-methylpentan-1-amine
CID 10399188
1-(3-fluoropentyl)adamantane
CID 161365414
4-(2-cyclopropylethylsulfanyl)butan-2-amine
CID 66234186
propan-2-yl 2-acetylsulfanyl-4-(1-adamantyl)butanoate
CID 161109347
1-(1-adamantyl)pentan-2-amine;hydrochloride
CID 12619351
2-(1-adamantyl)ethyl (2R)-2-amino-4-methylpentanoate
CID 10517844
2-[2-(1-adamantyl)ethylsulfanyl]-N-prop-2-ynylpropanamide
CID 112811403
(1R)-1-(1-adamantyl)ethanamine
CID 7048786
5-(3-methylbutylsulfanyl)pentan-2-amine
CID 107764237
1-(1-adamantyl)propan-2-ol
CID 5154050

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-adamantyl)ethylsulfanyl]butan-2-amine?
The IUPAC name of 4-[2-(1-adamantyl)ethylsulfanyl]butan-2-amine (CID 66233949) is 4-[2-(1-adamantyl)ethylsulfanyl]butan-2-amine.
What is the SMILES notation for 4-[2-(1-adamantyl)ethylsulfanyl]butan-2-amine?
The canonical SMILES for 4-[2-(1-adamantyl)ethylsulfanyl]butan-2-amine is CC(N)CCSCCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-[2-(1-adamantyl)ethylsulfanyl]butan-2-amine?
The InChIKey is BEDLOLAWHJXPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NS/c1-12(17)2-4-18-5-3-16-9-13-6-14(10-16)8-15(7-13)11-16/h12-15H,2-11,17H2,1H3.
What are the key properties of 4-[2-(1-adamantyl)ethylsulfanyl]butan-2-amine?
4-[2-(1-adamantyl)ethylsulfanyl]butan-2-amine has a molecular weight of 267.48 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-adamantyl)ethylsulfanyl]butan-2-amine is sourced from PubChem (CID 66233949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).