S-[(dicyclohexylamino)methyl] 2-phenylethanethioate

C21H31NOS — CID 10337640

IUPACS-[(dicyclohexylamino)methyl] 2-phenylethanethioate
SMILESO=C(Cc1ccccc1)SCN(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C21H31NOS/c23-21(16-18-10-4-1-5-11-18)24-17-22(19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1,4-5,10-11,19-20H,2-3,6-9,12-17H2
InChIKeyPPXOVDPLDZGMGO-UHFFFAOYSA-N
MW345.55 g/mol
LogP5.41
Rot. Bonds6

About S-[(dicyclohexylamino)methyl] 2-phenylethanethioate

S-[(dicyclohexylamino)methyl] 2-phenylethanethioate (PubChem CID 10337640) has the molecular formula C21H31NOS and a molecular weight of 345.55 g/mol. Its IUPAC name is S-[(dicyclohexylamino)methyl] 2-phenylethanethioate.

Molecular Properties

Compound NameS-[(dicyclohexylamino)methyl] 2-phenylethanethioate
PubChem CID10337640
Molecular FormulaC21H31NOS
Molecular Weight345.55 g/mol
Exact Mass345.21
IUPAC NameS-[(dicyclohexylamino)methyl] 2-phenylethanethioate
SMILESO=C(Cc1ccccc1)SCN(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C21H31NOS/c23-21(16-18-10-4-1-5-11-18)24-17-22(19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1,4-5,10-11,19-20H,2-3,6-9,12-17H2
InChIKeyPPXOVDPLDZGMGO-UHFFFAOYSA-N
XLogP5.41
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.55
LogP ≤ 55.41
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': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[(dicyclohexylamino)methyl] 2-phenylethanethioate?
The IUPAC name of S-[(dicyclohexylamino)methyl] 2-phenylethanethioate (CID 10337640) is S-[(dicyclohexylamino)methyl] 2-phenylethanethioate.
What is the SMILES notation for S-[(dicyclohexylamino)methyl] 2-phenylethanethioate?
The canonical SMILES for S-[(dicyclohexylamino)methyl] 2-phenylethanethioate is O=C(Cc1ccccc1)SCN(C1CCCCC1)C1CCCCC1.
What is the InChIKey of S-[(dicyclohexylamino)methyl] 2-phenylethanethioate?
The InChIKey is PPXOVDPLDZGMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NOS/c23-21(16-18-10-4-1-5-11-18)24-17-22(19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1,4-5,10-11,19-20H,2-3,6-9,12-17H2.
What are the key properties of S-[(dicyclohexylamino)methyl] 2-phenylethanethioate?
S-[(dicyclohexylamino)methyl] 2-phenylethanethioate has a molecular weight of 345.55 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(dicyclohexylamino)methyl] 2-phenylethanethioate is sourced from PubChem (CID 10337640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).