2-sulfanyl-1-(3,4,5-trimethoxyphenyl)ethanol

C11H16O4S — CID 116830062

IUPAC2-sulfanyl-1-(3,4,5-trimethoxyphenyl)ethanol
SMILESCOc1cc(C(O)CS)cc(OC)c1OC
InChIInChI=1S/C11H16O4S/c1-13-9-4-7(8(12)6-16)5-10(14-2)11(9)15-3/h4-5,8,12,16H,6H2,1-3H3
InChIKeyJEPLDYVCSLFFLA-UHFFFAOYSA-N
MW244.31 g/mol
LogP1.68
Rot. Bonds5

About 2-sulfanyl-1-(3,4,5-trimethoxyphenyl)ethanol

2-sulfanyl-1-(3,4,5-trimethoxyphenyl)ethanol (PubChem CID 116830062) has the molecular formula C11H16O4S and a molecular weight of 244.31 g/mol. Its IUPAC name is 2-sulfanyl-1-(3,4,5-trimethoxyphenyl)ethanol.

Molecular Properties

Compound Name2-sulfanyl-1-(3,4,5-trimethoxyphenyl)ethanol
PubChem CID116830062
Molecular FormulaC11H16O4S
Molecular Weight244.31 g/mol
Exact Mass244.08
IUPAC Name2-sulfanyl-1-(3,4,5-trimethoxyphenyl)ethanol
SMILESCOc1cc(C(O)CS)cc(OC)c1OC
InChIInChI=1S/C11H16O4S/c1-13-9-4-7(8(12)6-16)5-10(14-2)11(9)15-3/h4-5,8,12,16H,6H2,1-3H3
InChIKeyJEPLDYVCSLFFLA-UHFFFAOYSA-N
XLogP1.68
TPSA47.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.31
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-1-(3,4,5-trimethoxyphenyl)ethanol
CID 79566976
3-methyl-1-(3,4,5-trimethoxyphenyl)but-3-en-1-ol
CID 115816807
(1R)-1-(3,4,5-trimethoxyphenyl)ethanol
CID 63365303
2-(propan-2-ylamino)-1-(3,4,5-trimethoxyphenyl)ethanol
CID 62773539
1-(4-ethoxy-3,5-dimethoxyphenyl)propan-1-ol
CID 83950833
1-[4-(1-hydroxyethoxy)-3-iodo-5-methoxyphenyl]-4-(3,4,5-trimethoxyphenyl)butane-1,4-diol
CID 18467385
2-(1,3-thiazol-2-yl)-1-(3,4,5-trimethoxyphenyl)ethanol
CID 79824429
(1S)-3-(1,3-dioxan-2-yl)-1-(3,4,5-trimethoxyphenyl)propan-1-ol
CID 97293279
5-[1,4-dimethoxy-4-(3,4,5-trimethoxyphenyl)butyl]-1,2,3-trimethoxybenzene
CID 15310594
cyclohexyl-(3,4,5-trimethoxyphenyl)methanol
CID 63895814
2-amino-1-(3,4,5-trimethoxyphenyl)propan-1-ol;hydrochloride
CID 75069436
1-(3-chloro-4,5-dimethoxyphenyl)but-3-en-1-ol
CID 61380155

Frequently Asked Questions

What is the IUPAC name of 2-sulfanyl-1-(3,4,5-trimethoxyphenyl)ethanol?
The IUPAC name of 2-sulfanyl-1-(3,4,5-trimethoxyphenyl)ethanol (CID 116830062) is 2-sulfanyl-1-(3,4,5-trimethoxyphenyl)ethanol.
What is the SMILES notation for 2-sulfanyl-1-(3,4,5-trimethoxyphenyl)ethanol?
The canonical SMILES for 2-sulfanyl-1-(3,4,5-trimethoxyphenyl)ethanol is COc1cc(C(O)CS)cc(OC)c1OC.
What is the InChIKey of 2-sulfanyl-1-(3,4,5-trimethoxyphenyl)ethanol?
The InChIKey is JEPLDYVCSLFFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4S/c1-13-9-4-7(8(12)6-16)5-10(14-2)11(9)15-3/h4-5,8,12,16H,6H2,1-3H3.
What are the key properties of 2-sulfanyl-1-(3,4,5-trimethoxyphenyl)ethanol?
2-sulfanyl-1-(3,4,5-trimethoxyphenyl)ethanol has a molecular weight of 244.31 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanyl-1-(3,4,5-trimethoxyphenyl)ethanol is sourced from PubChem (CID 116830062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).