2-(dimethylamino)-6-[(E)-2-phenylethenyl]phenol;methanesulfinate

C17H20NO3S- — CID 174746340

IUPAC2-(dimethylamino)-6-[(E)-2-phenylethenyl]phenol;methanesulfinate
SMILESCN(C)c1cccc(/C=C/c2ccccc2)c1O.CS(=O)[O-]
InChIInChI=1S/C16H17NO.CH4O2S/c1-17(2)15-10-6-9-14(16(15)18)12-11-13-7-4-3-5-8-13;1-4(2)3/h3-12,18H,1-2H3;1H3,(H,2,3)/p-1/b12-11+;
InChIKeyWHOGMYDTUBGANS-CALJPSDSSA-M
MW318.42 g/mol
LogP3.12
Rot. Bonds3

About 2-(dimethylamino)-6-[(E)-2-phenylethenyl]phenol;methanesulfinate

2-(dimethylamino)-6-[(E)-2-phenylethenyl]phenol;methanesulfinate (PubChem CID 174746340) has the molecular formula C17H20NO3S- and a molecular weight of 318.42 g/mol. Its IUPAC name is 2-(dimethylamino)-6-[(E)-2-phenylethenyl]phenol;methanesulfinate.

Molecular Properties

Compound Name2-(dimethylamino)-6-[(E)-2-phenylethenyl]phenol;methanesulfinate
PubChem CID174746340
Molecular FormulaC17H20NO3S-
Molecular Weight318.42 g/mol
Exact Mass318.12
IUPAC Name2-(dimethylamino)-6-[(E)-2-phenylethenyl]phenol;methanesulfinate
SMILESCN(C)c1cccc(/C=C/c2ccccc2)c1O.CS(=O)[O-]
InChIInChI=1S/C16H17NO.CH4O2S/c1-17(2)15-10-6-9-14(16(15)18)12-11-13-7-4-3-5-8-13;1-4(2)3/h3-12,18H,1-2H3;1H3,(H,2,3)/p-1/b12-11+;
InChIKeyWHOGMYDTUBGANS-CALJPSDSSA-M
XLogP3.12
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-6-[(E)-2-phenylethenyl]phenol;methanesulfinate?
The IUPAC name of 2-(dimethylamino)-6-[(E)-2-phenylethenyl]phenol;methanesulfinate (CID 174746340) is 2-(dimethylamino)-6-[(E)-2-phenylethenyl]phenol;methanesulfinate.
What is the SMILES notation for 2-(dimethylamino)-6-[(E)-2-phenylethenyl]phenol;methanesulfinate?
The canonical SMILES for 2-(dimethylamino)-6-[(E)-2-phenylethenyl]phenol;methanesulfinate is CN(C)c1cccc(/C=C/c2ccccc2)c1O.CS(=O)[O-].
What is the InChIKey of 2-(dimethylamino)-6-[(E)-2-phenylethenyl]phenol;methanesulfinate?
The InChIKey is WHOGMYDTUBGANS-CALJPSDSSA-M. The full InChI is InChI=1S/C16H17NO.CH4O2S/c1-17(2)15-10-6-9-14(16(15)18)12-11-13-7-4-3-5-8-13;1-4(2)3/h3-12,18H,1-2H3;1H3,(H,2,3)/p-1/b12-11+;.
What are the key properties of 2-(dimethylamino)-6-[(E)-2-phenylethenyl]phenol;methanesulfinate?
2-(dimethylamino)-6-[(E)-2-phenylethenyl]phenol;methanesulfinate has a molecular weight of 318.42 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-6-[(E)-2-phenylethenyl]phenol;methanesulfinate is sourced from PubChem (CID 174746340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).