(2,4,6-trimethoxyphenyl)methylsulfanylmethanol

C11H16O4S — CID 129121161

IUPAC(2,4,6-trimethoxyphenyl)methylsulfanylmethanol
SMILESCOc1cc(OC)c(CSCO)c(OC)c1
InChIInChI=1S/C11H16O4S/c1-13-8-4-10(14-2)9(6-16-7-12)11(5-8)15-3/h4-5,12H,6-7H2,1-3H3
InChIKeyNPNJPCBWCYGWDE-UHFFFAOYSA-N
MW244.31 g/mol
LogP1.90
Rot. Bonds6

About (2,4,6-trimethoxyphenyl)methylsulfanylmethanol

(2,4,6-trimethoxyphenyl)methylsulfanylmethanol (PubChem CID 129121161) has the molecular formula C11H16O4S and a molecular weight of 244.31 g/mol. Its IUPAC name is (2,4,6-trimethoxyphenyl)methylsulfanylmethanol.

Molecular Properties

Compound Name(2,4,6-trimethoxyphenyl)methylsulfanylmethanol
PubChem CID129121161
Molecular FormulaC11H16O4S
Molecular Weight244.31 g/mol
Exact Mass244.08
IUPAC Name(2,4,6-trimethoxyphenyl)methylsulfanylmethanol
SMILESCOc1cc(OC)c(CSCO)c(OC)c1
InChIInChI=1S/C11H16O4S/c1-13-8-4-10(14-2)9(6-16-7-12)11(5-8)15-3/h4-5,12H,6-7H2,1-3H3
InChIKeyNPNJPCBWCYGWDE-UHFFFAOYSA-N
XLogP1.90
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.31
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(iodomethyl)-1,3,5-trimethoxybenzene
CID 10946751
[1-[(2,4,6-trimethoxyphenyl)methyl]cyclopropyl]methanol
CID 116928893
2-amino-3-(2,4,6-trimethoxyphenyl)propan-1-ol;hydrochloride
CID 170891817
3-[2-(hydroxymethyl)-4,6-dimethoxyphenyl]propan-1-ol
CID 170887561
S-[(2,4,6-trimethoxyphenyl)methyl] (2S)-2-acetamido-4-methylpentanethioate
CID 11303174
2-hydroxy-N-methyl-N-[(2,4,6-trimethoxyphenyl)methyl]acetamide
CID 115139976
methyl 3-(2,4,6-trimethoxyphenyl)propanoate
CID 25107739
1,5-dimethoxy-2-(methoxymethyl)-3-methylbenzene
CID 116932273
N-methyl-3-(2,4,6-trimethoxyphenyl)propanehydrazide
CID 116844991
1,3,5-trimethoxy-2-(2-methylprop-2-enoxymethyl)benzene
CID 10848413
2-(2-ethyl-3,5-dimethoxyphenyl)acetic acid
CID 117321866
[(2,4,6-trimethoxyphenyl)methylamino]methanethiol
CID 115227955

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethoxyphenyl)methylsulfanylmethanol?
The IUPAC name of (2,4,6-trimethoxyphenyl)methylsulfanylmethanol (CID 129121161) is (2,4,6-trimethoxyphenyl)methylsulfanylmethanol.
What is the SMILES notation for (2,4,6-trimethoxyphenyl)methylsulfanylmethanol?
The canonical SMILES for (2,4,6-trimethoxyphenyl)methylsulfanylmethanol is COc1cc(OC)c(CSCO)c(OC)c1.
What is the InChIKey of (2,4,6-trimethoxyphenyl)methylsulfanylmethanol?
The InChIKey is NPNJPCBWCYGWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4S/c1-13-8-4-10(14-2)9(6-16-7-12)11(5-8)15-3/h4-5,12H,6-7H2,1-3H3.
What are the key properties of (2,4,6-trimethoxyphenyl)methylsulfanylmethanol?
(2,4,6-trimethoxyphenyl)methylsulfanylmethanol has a molecular weight of 244.31 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethoxyphenyl)methylsulfanylmethanol is sourced from PubChem (CID 129121161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).