S-[[cyclohexyl(prop-2-enyl)amino]methyl] 2-phenylethanethioate

C18H25NOS — CID 10470254

IUPACS-[[cyclohexyl(prop-2-enyl)amino]methyl] 2-phenylethanethioate
SMILESC=CCN(CSC(=O)Cc1ccccc1)C1CCCCC1
InChIInChI=1S/C18H25NOS/c1-2-13-19(17-11-7-4-8-12-17)15-21-18(20)14-16-9-5-3-6-10-16/h2-3,5-6,9-10,17H,1,4,7-8,11-15H2
InChIKeyUMWYIBZMRGZYHE-UHFFFAOYSA-N
MW303.47 g/mol
LogP4.27
Rot. Bonds7

About S-[[cyclohexyl(prop-2-enyl)amino]methyl] 2-phenylethanethioate

S-[[cyclohexyl(prop-2-enyl)amino]methyl] 2-phenylethanethioate (PubChem CID 10470254) has the molecular formula C18H25NOS and a molecular weight of 303.47 g/mol. Its IUPAC name is S-[[cyclohexyl(prop-2-enyl)amino]methyl] 2-phenylethanethioate.

Molecular Properties

Compound NameS-[[cyclohexyl(prop-2-enyl)amino]methyl] 2-phenylethanethioate
PubChem CID10470254
Molecular FormulaC18H25NOS
Molecular Weight303.47 g/mol
Exact Mass303.17
IUPAC NameS-[[cyclohexyl(prop-2-enyl)amino]methyl] 2-phenylethanethioate
SMILESC=CCN(CSC(=O)Cc1ccccc1)C1CCCCC1
InChIInChI=1S/C18H25NOS/c1-2-13-19(17-11-7-4-8-12-17)15-21-18(20)14-16-9-5-3-6-10-16/h2-3,5-6,9-10,17H,1,4,7-8,11-15H2
InChIKeyUMWYIBZMRGZYHE-UHFFFAOYSA-N
XLogP4.27
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.47
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[[cyclohexyl(prop-2-enyl)amino]methyl] 2-phenylethanethioate?
The IUPAC name of S-[[cyclohexyl(prop-2-enyl)amino]methyl] 2-phenylethanethioate (CID 10470254) is S-[[cyclohexyl(prop-2-enyl)amino]methyl] 2-phenylethanethioate.
What is the SMILES notation for S-[[cyclohexyl(prop-2-enyl)amino]methyl] 2-phenylethanethioate?
The canonical SMILES for S-[[cyclohexyl(prop-2-enyl)amino]methyl] 2-phenylethanethioate is C=CCN(CSC(=O)Cc1ccccc1)C1CCCCC1.
What is the InChIKey of S-[[cyclohexyl(prop-2-enyl)amino]methyl] 2-phenylethanethioate?
The InChIKey is UMWYIBZMRGZYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NOS/c1-2-13-19(17-11-7-4-8-12-17)15-21-18(20)14-16-9-5-3-6-10-16/h2-3,5-6,9-10,17H,1,4,7-8,11-15H2.
What are the key properties of S-[[cyclohexyl(prop-2-enyl)amino]methyl] 2-phenylethanethioate?
S-[[cyclohexyl(prop-2-enyl)amino]methyl] 2-phenylethanethioate has a molecular weight of 303.47 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[cyclohexyl(prop-2-enyl)amino]methyl] 2-phenylethanethioate is sourced from PubChem (CID 10470254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).