ethyl 2-(1-adamantylsulfanylmethyl)prop-2-enoate

C16H24O2S — CID 10858902

IUPACethyl 2-(1-adamantylsulfanylmethyl)prop-2-enoate
SMILESC=C(CSC12CC3CC(CC(C3)C1)C2)C(=O)OCC
InChIInChI=1S/C16H24O2S/c1-3-18-15(17)11(2)10-19-16-7-12-4-13(8-16)6-14(5-12)9-16/h12-14H,2-10H2,1H3
InChIKeyJRMOECJKAKQSIW-UHFFFAOYSA-N
MW280.43 g/mol
LogP3.81
Rot. Bonds5

About ethyl 2-(1-adamantylsulfanylmethyl)prop-2-enoate

ethyl 2-(1-adamantylsulfanylmethyl)prop-2-enoate (PubChem CID 10858902) has the molecular formula C16H24O2S and a molecular weight of 280.43 g/mol. Its IUPAC name is ethyl 2-(1-adamantylsulfanylmethyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-(1-adamantylsulfanylmethyl)prop-2-enoate
PubChem CID10858902
Molecular FormulaC16H24O2S
Molecular Weight280.43 g/mol
Exact Mass280.15
IUPAC Nameethyl 2-(1-adamantylsulfanylmethyl)prop-2-enoate
SMILESC=C(CSC12CC3CC(CC(C3)C1)C2)C(=O)OCC
InChIInChI=1S/C16H24O2S/c1-3-18-15(17)11(2)10-19-16-7-12-4-13(8-16)6-14(5-12)9-16/h12-14H,2-10H2,1H3
InChIKeyJRMOECJKAKQSIW-UHFFFAOYSA-N
XLogP3.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.43
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-adamantylsulfanylmethyl)prop-2-enoate?
The IUPAC name of ethyl 2-(1-adamantylsulfanylmethyl)prop-2-enoate (CID 10858902) is ethyl 2-(1-adamantylsulfanylmethyl)prop-2-enoate.
What is the SMILES notation for ethyl 2-(1-adamantylsulfanylmethyl)prop-2-enoate?
The canonical SMILES for ethyl 2-(1-adamantylsulfanylmethyl)prop-2-enoate is C=C(CSC12CC3CC(CC(C3)C1)C2)C(=O)OCC.
What is the InChIKey of ethyl 2-(1-adamantylsulfanylmethyl)prop-2-enoate?
The InChIKey is JRMOECJKAKQSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2S/c1-3-18-15(17)11(2)10-19-16-7-12-4-13(8-16)6-14(5-12)9-16/h12-14H,2-10H2,1H3.
What are the key properties of ethyl 2-(1-adamantylsulfanylmethyl)prop-2-enoate?
ethyl 2-(1-adamantylsulfanylmethyl)prop-2-enoate has a molecular weight of 280.43 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-adamantylsulfanylmethyl)prop-2-enoate is sourced from PubChem (CID 10858902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).