(4,7-dihydroxynaphthalen-1-yl)-dimethylsulfanium;2,6-dimethyl-4-(thian-1-ium-1-yl)phenol;3,5-dimethyl-4-(thian-1-ium-1-yl)phenol

C38H51O4S3+3 — CID 157356600

IUPAC(4,7-dihydroxynaphthalen-1-yl)-dimethylsulfanium;2,6-dimethyl-4-(thian-1-ium-1-yl)phenol;3,5-dimethyl-4-(thian-1-ium-1-yl)phenol
SMILESC[S+](C)c1ccc(O)c2ccc(O)cc12.Cc1cc(O)cc(C)c1[S+]1CCCCC1.Cc1cc([S+]2CCCCC2)cc(C)c1O
InChIInChI=1S/2C13H18OS.C12H12O2S/c1-10-8-12(9-11(2)13(10)14)15-6-4-3-5-7-15;1-10-8-12(14)9-11(2)13(10)15-6-4-3-5-7-15;1-15(2)12-6-5-11(14)9-4-3-8(13)7-10(9)12/h2*8-9H,3-7H2,1-2H3;3-7H,1-2H3,(H-,13,14)/p+3
InChIKeyBIDRMXUPORFQEN-UHFFFAOYSA-Q
MW668.02 g/mol
LogP8.83
Rot. Bonds3

About (4,7-dihydroxynaphthalen-1-yl)-dimethylsulfanium;2,6-dimethyl-4-(thian-1-ium-1-yl)phenol;3,5-dimethyl-4-(thian-1-ium-1-yl)phenol

(4,7-dihydroxynaphthalen-1-yl)-dimethylsulfanium;2,6-dimethyl-4-(thian-1-ium-1-yl)phenol;3,5-dimethyl-4-(thian-1-ium-1-yl)phenol (PubChem CID 157356600) has the molecular formula C38H51O4S3+3 and a molecular weight of 668.02 g/mol. Its IUPAC name is (4,7-dihydroxynaphthalen-1-yl)-dimethylsulfanium;2,6-dimethyl-4-(thian-1-ium-1-yl)phenol;3,5-dimethyl-4-(thian-1-ium-1-yl)phenol.

Molecular Properties

Compound Name(4,7-dihydroxynaphthalen-1-yl)-dimethylsulfanium;2,6-dimethyl-4-(thian-1-ium-1-yl)phenol;3,5-dimethyl-4-(thian-1-ium-1-yl)phenol
PubChem CID157356600
Molecular FormulaC38H51O4S3+3
Molecular Weight668.02 g/mol
Exact Mass667.29
IUPAC Name(4,7-dihydroxynaphthalen-1-yl)-dimethylsulfanium;2,6-dimethyl-4-(thian-1-ium-1-yl)phenol;3,5-dimethyl-4-(thian-1-ium-1-yl)phenol
SMILESC[S+](C)c1ccc(O)c2ccc(O)cc12.Cc1cc(O)cc(C)c1[S+]1CCCCC1.Cc1cc([S+]2CCCCC2)cc(C)c1O
InChIInChI=1S/2C13H18OS.C12H12O2S/c1-10-8-12(9-11(2)13(10)14)15-6-4-3-5-7-15;1-10-8-12(14)9-11(2)13(10)15-6-4-3-5-7-15;1-15(2)12-6-5-11(14)9-4-3-8(13)7-10(9)12/h2*8-9H,3-7H2,1-2H3;3-7H,1-2H3,(H-,13,14)/p+3
InChIKeyBIDRMXUPORFQEN-UHFFFAOYSA-Q
XLogP8.83
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.02
LogP ≤ 58.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4,7-dihydroxynaphthalen-1-yl)-dimethylsulfanium;2,6-dimethyl-4-(thian-1-ium-1-yl)phenol;3,5-dimethyl-4-(thian-1-ium-1-yl)phenol?
The IUPAC name of (4,7-dihydroxynaphthalen-1-yl)-dimethylsulfanium;2,6-dimethyl-4-(thian-1-ium-1-yl)phenol;3,5-dimethyl-4-(thian-1-ium-1-yl)phenol (CID 157356600) is (4,7-dihydroxynaphthalen-1-yl)-dimethylsulfanium;2,6-dimethyl-4-(thian-1-ium-1-yl)phenol;3,5-dimethyl-4-(thian-1-ium-1-yl)phenol.
What is the SMILES notation for (4,7-dihydroxynaphthalen-1-yl)-dimethylsulfanium;2,6-dimethyl-4-(thian-1-ium-1-yl)phenol;3,5-dimethyl-4-(thian-1-ium-1-yl)phenol?
The canonical SMILES for (4,7-dihydroxynaphthalen-1-yl)-dimethylsulfanium;2,6-dimethyl-4-(thian-1-ium-1-yl)phenol;3,5-dimethyl-4-(thian-1-ium-1-yl)phenol is C[S+](C)c1ccc(O)c2ccc(O)cc12.Cc1cc(O)cc(C)c1[S+]1CCCCC1.Cc1cc([S+]2CCCCC2)cc(C)c1O.
What is the InChIKey of (4,7-dihydroxynaphthalen-1-yl)-dimethylsulfanium;2,6-dimethyl-4-(thian-1-ium-1-yl)phenol;3,5-dimethyl-4-(thian-1-ium-1-yl)phenol?
The InChIKey is BIDRMXUPORFQEN-UHFFFAOYSA-Q. The full InChI is InChI=1S/2C13H18OS.C12H12O2S/c1-10-8-12(9-11(2)13(10)14)15-6-4-3-5-7-15;1-10-8-12(14)9-11(2)13(10)15-6-4-3-5-7-15;1-15(2)12-6-5-11(14)9-4-3-8(13)7-10(9)12/h2*8-9H,3-7H2,1-2H3;3-7H,1-2H3,(H-,13,14)/p+3.
What are the key properties of (4,7-dihydroxynaphthalen-1-yl)-dimethylsulfanium;2,6-dimethyl-4-(thian-1-ium-1-yl)phenol;3,5-dimethyl-4-(thian-1-ium-1-yl)phenol?
(4,7-dihydroxynaphthalen-1-yl)-dimethylsulfanium;2,6-dimethyl-4-(thian-1-ium-1-yl)phenol;3,5-dimethyl-4-(thian-1-ium-1-yl)phenol has a molecular weight of 668.02 g/mol, XLogP of 8.83, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,7-dihydroxynaphthalen-1-yl)-dimethylsulfanium;2,6-dimethyl-4-(thian-1-ium-1-yl)phenol;3,5-dimethyl-4-(thian-1-ium-1-yl)phenol is sourced from PubChem (CID 157356600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).