2-[[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methylsulfanyl]ethanol

C18H23NOS — CID 70808952

IUPAC2-[[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methylsulfanyl]ethanol
SMILESCN(C)Cc1ccc(-c2ccc(CSCCO)cc2)cc1
InChIInChI=1S/C18H23NOS/c1-19(2)13-15-3-7-17(8-4-15)18-9-5-16(6-10-18)14-21-12-11-20/h3-10,20H,11-14H2,1-2H3
InChIKeyFGTPLDTXTNTUAA-UHFFFAOYSA-N
MW301.46 g/mol
LogP3.64
Rot. Bonds7

About 2-[[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methylsulfanyl]ethanol

2-[[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methylsulfanyl]ethanol (PubChem CID 70808952) has the molecular formula C18H23NOS and a molecular weight of 301.46 g/mol. Its IUPAC name is 2-[[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methylsulfanyl]ethanol.

Molecular Properties

Compound Name2-[[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methylsulfanyl]ethanol
PubChem CID70808952
Molecular FormulaC18H23NOS
Molecular Weight301.46 g/mol
Exact Mass301.15
IUPAC Name2-[[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methylsulfanyl]ethanol
SMILESCN(C)Cc1ccc(-c2ccc(CSCCO)cc2)cc1
InChIInChI=1S/C18H23NOS/c1-19(2)13-15-3-7-17(8-4-15)18-9-5-16(6-10-18)14-21-12-11-20/h3-10,20H,11-14H2,1-2H3
InChIKeyFGTPLDTXTNTUAA-UHFFFAOYSA-N
XLogP3.64
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methylsulfanyl]ethanol?
The IUPAC name of 2-[[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methylsulfanyl]ethanol (CID 70808952) is 2-[[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methylsulfanyl]ethanol.
What is the SMILES notation for 2-[[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methylsulfanyl]ethanol?
The canonical SMILES for 2-[[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methylsulfanyl]ethanol is CN(C)Cc1ccc(-c2ccc(CSCCO)cc2)cc1.
What is the InChIKey of 2-[[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methylsulfanyl]ethanol?
The InChIKey is FGTPLDTXTNTUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NOS/c1-19(2)13-15-3-7-17(8-4-15)18-9-5-16(6-10-18)14-21-12-11-20/h3-10,20H,11-14H2,1-2H3.
What are the key properties of 2-[[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methylsulfanyl]ethanol?
2-[[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methylsulfanyl]ethanol has a molecular weight of 301.46 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methylsulfanyl]ethanol is sourced from PubChem (CID 70808952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).