2,6-bis(hydroxymethyl)-4-(2-phenoxyethylsulfanyl)phenol

C16H18O4S — CID 154252496

IUPAC2,6-bis(hydroxymethyl)-4-(2-phenoxyethylsulfanyl)phenol
SMILESOCc1cc(SCCOc2ccccc2)cc(CO)c1O
InChIInChI=1S/C16H18O4S/c17-10-12-8-15(9-13(11-18)16(12)19)21-7-6-20-14-4-2-1-3-5-14/h1-5,8-9,17-19H,6-7,10-11H2
InChIKeyKKZZDDWGNVJMHZ-UHFFFAOYSA-N
MW306.38 g/mol
LogP2.55
Rot. Bonds7

About 2,6-bis(hydroxymethyl)-4-(2-phenoxyethylsulfanyl)phenol

2,6-bis(hydroxymethyl)-4-(2-phenoxyethylsulfanyl)phenol (PubChem CID 154252496) has the molecular formula C16H18O4S and a molecular weight of 306.38 g/mol. Its IUPAC name is 2,6-bis(hydroxymethyl)-4-(2-phenoxyethylsulfanyl)phenol.

Molecular Properties

Compound Name2,6-bis(hydroxymethyl)-4-(2-phenoxyethylsulfanyl)phenol
PubChem CID154252496
Molecular FormulaC16H18O4S
Molecular Weight306.38 g/mol
Exact Mass306.09
IUPAC Name2,6-bis(hydroxymethyl)-4-(2-phenoxyethylsulfanyl)phenol
SMILESOCc1cc(SCCOc2ccccc2)cc(CO)c1O
InChIInChI=1S/C16H18O4S/c17-10-12-8-15(9-13(11-18)16(12)19)21-7-6-20-14-4-2-1-3-5-14/h1-5,8-9,17-19H,6-7,10-11H2
InChIKeyKKZZDDWGNVJMHZ-UHFFFAOYSA-N
XLogP2.55
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-phenoxyethylsulfanyl)pyrimidine-4,6-diamine
CID 2291042
[4-[2-(2-phenoxyethoxy)ethylsulfanyl]-2-pyridinyl]methanol
CID 139756542
4-hydroxy-3-(2-phenoxyethylsulfanyl)chromen-2-one
CID 54686609
1-methyl-4-(2-phenylsulfanylethoxy)benzene
CID 21280733
4-(2-phenoxyethylsulfanyl)quinazoline
CID 78761284
6-methyl-2-(2-phenoxyethylsulfanyl)pyrimidin-4-amine
CID 47110969
N-hydroxy-N'-[4-(2-phenylsulfanylethoxy)phenyl]methanimidamide
CID 20763531
2-(2-phenoxyethylsulfanyl)quinazoline-4-thiolate
CID 7044269
ethane;2-methylsulfanylethoxybenzene
CID 54419236
(1R)-1-[4-(2-phenylsulfanylethoxy)phenyl]propan-1-ol
CID 79222984
N,N-dimethyl-3-(2-phenylsulfanylethoxy)aniline
CID 79403547
4-(2-phenylsulfanylethoxy)benzene-1,2-diamine
CID 21496504

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(hydroxymethyl)-4-(2-phenoxyethylsulfanyl)phenol?
The IUPAC name of 2,6-bis(hydroxymethyl)-4-(2-phenoxyethylsulfanyl)phenol (CID 154252496) is 2,6-bis(hydroxymethyl)-4-(2-phenoxyethylsulfanyl)phenol.
What is the SMILES notation for 2,6-bis(hydroxymethyl)-4-(2-phenoxyethylsulfanyl)phenol?
The canonical SMILES for 2,6-bis(hydroxymethyl)-4-(2-phenoxyethylsulfanyl)phenol is OCc1cc(SCCOc2ccccc2)cc(CO)c1O.
What is the InChIKey of 2,6-bis(hydroxymethyl)-4-(2-phenoxyethylsulfanyl)phenol?
The InChIKey is KKZZDDWGNVJMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4S/c17-10-12-8-15(9-13(11-18)16(12)19)21-7-6-20-14-4-2-1-3-5-14/h1-5,8-9,17-19H,6-7,10-11H2.
What are the key properties of 2,6-bis(hydroxymethyl)-4-(2-phenoxyethylsulfanyl)phenol?
2,6-bis(hydroxymethyl)-4-(2-phenoxyethylsulfanyl)phenol has a molecular weight of 306.38 g/mol, XLogP of 2.55, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(hydroxymethyl)-4-(2-phenoxyethylsulfanyl)phenol is sourced from PubChem (CID 154252496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).