ethane;S-ethyl 2-[methyl-(4-methylcyclohepta-1,3,5-trien-1-yl)amino]ethanethioate

C15H25NOS — CID 142308952

IUPACethane;S-ethyl 2-[methyl-(4-methylcyclohepta-1,3,5-trien-1-yl)amino]ethanethioate
SMILESCC.CCSC(=O)CN(C)C1=CC=C(C)C=CC1
InChIInChI=1S/C13H19NOS.C2H6/c1-4-16-13(15)10-14(3)12-7-5-6-11(2)8-9-12;1-2/h5-6,8-9H,4,7,10H2,1-3H3;1-2H3
InChIKeyNLHYYSOAILXEAB-UHFFFAOYSA-N
MW267.44 g/mol
LogP4.01
Rot. Bonds4

About ethane;S-ethyl 2-[methyl-(4-methylcyclohepta-1,3,5-trien-1-yl)amino]ethanethioate

ethane;S-ethyl 2-[methyl-(4-methylcyclohepta-1,3,5-trien-1-yl)amino]ethanethioate (PubChem CID 142308952) has the molecular formula C15H25NOS and a molecular weight of 267.44 g/mol. Its IUPAC name is ethane;S-ethyl 2-[methyl-(4-methylcyclohepta-1,3,5-trien-1-yl)amino]ethanethioate.

Molecular Properties

Compound Nameethane;S-ethyl 2-[methyl-(4-methylcyclohepta-1,3,5-trien-1-yl)amino]ethanethioate
PubChem CID142308952
Molecular FormulaC15H25NOS
Molecular Weight267.44 g/mol
Exact Mass267.17
IUPAC Nameethane;S-ethyl 2-[methyl-(4-methylcyclohepta-1,3,5-trien-1-yl)amino]ethanethioate
SMILESCC.CCSC(=O)CN(C)C1=CC=C(C)C=CC1
InChIInChI=1S/C13H19NOS.C2H6/c1-4-16-13(15)10-14(3)12-7-5-6-11(2)8-9-12;1-2/h5-6,8-9H,4,7,10H2,1-3H3;1-2H3
InChIKeyNLHYYSOAILXEAB-UHFFFAOYSA-N
XLogP4.01
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.44
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;S-ethyl 2-[methyl-(4-methylcyclohepta-1,3,5-trien-1-yl)amino]ethanethioate?
The IUPAC name of ethane;S-ethyl 2-[methyl-(4-methylcyclohepta-1,3,5-trien-1-yl)amino]ethanethioate (CID 142308952) is ethane;S-ethyl 2-[methyl-(4-methylcyclohepta-1,3,5-trien-1-yl)amino]ethanethioate.
What is the SMILES notation for ethane;S-ethyl 2-[methyl-(4-methylcyclohepta-1,3,5-trien-1-yl)amino]ethanethioate?
The canonical SMILES for ethane;S-ethyl 2-[methyl-(4-methylcyclohepta-1,3,5-trien-1-yl)amino]ethanethioate is CC.CCSC(=O)CN(C)C1=CC=C(C)C=CC1.
What is the InChIKey of ethane;S-ethyl 2-[methyl-(4-methylcyclohepta-1,3,5-trien-1-yl)amino]ethanethioate?
The InChIKey is NLHYYSOAILXEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS.C2H6/c1-4-16-13(15)10-14(3)12-7-5-6-11(2)8-9-12;1-2/h5-6,8-9H,4,7,10H2,1-3H3;1-2H3.
What are the key properties of ethane;S-ethyl 2-[methyl-(4-methylcyclohepta-1,3,5-trien-1-yl)amino]ethanethioate?
ethane;S-ethyl 2-[methyl-(4-methylcyclohepta-1,3,5-trien-1-yl)amino]ethanethioate has a molecular weight of 267.44 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;S-ethyl 2-[methyl-(4-methylcyclohepta-1,3,5-trien-1-yl)amino]ethanethioate is sourced from PubChem (CID 142308952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).