1-[4-(2-methoxyethoxy)phenyl]-4-sulfanylbutane-1,2-diol

C13H20O4S — CID 171874667

IUPAC1-[4-(2-methoxyethoxy)phenyl]-4-sulfanylbutane-1,2-diol
SMILESCOCCOc1ccc(C(O)C(O)CCS)cc1
InChIInChI=1S/C13H20O4S/c1-16-7-8-17-11-4-2-10(3-5-11)13(15)12(14)6-9-18/h2-5,12-15,18H,6-9H2,1H3
InChIKeyOECIMXYOXGUJRF-UHFFFAOYSA-N
MW272.37 g/mol
LogP1.43
Rot. Bonds8

About 1-[4-(2-methoxyethoxy)phenyl]-4-sulfanylbutane-1,2-diol

1-[4-(2-methoxyethoxy)phenyl]-4-sulfanylbutane-1,2-diol (PubChem CID 171874667) has the molecular formula C13H20O4S and a molecular weight of 272.37 g/mol. Its IUPAC name is 1-[4-(2-methoxyethoxy)phenyl]-4-sulfanylbutane-1,2-diol.

Molecular Properties

Compound Name1-[4-(2-methoxyethoxy)phenyl]-4-sulfanylbutane-1,2-diol
PubChem CID171874667
Molecular FormulaC13H20O4S
Molecular Weight272.37 g/mol
Exact Mass272.11
IUPAC Name1-[4-(2-methoxyethoxy)phenyl]-4-sulfanylbutane-1,2-diol
SMILESCOCCOc1ccc(C(O)C(O)CCS)cc1
InChIInChI=1S/C13H20O4S/c1-16-7-8-17-11-4-2-10(3-5-11)13(15)12(14)6-9-18/h2-5,12-15,18H,6-9H2,1H3
InChIKeyOECIMXYOXGUJRF-UHFFFAOYSA-N
XLogP1.43
TPSA58.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxyphenyl)-4-sulfanylbutane-1,2-diol
CID 171873723
4-sulfanyl-1-[4-(2,2,2-trifluoroethoxy)phenyl]butane-1,2-diol
CID 171874969
methyl 4-(1,2-dihydroxy-4-sulfanylbutyl)benzoate
CID 171874377
methyl 2-hydroxy-2-[4-(2-methoxyethoxy)phenyl]acetate
CID 117353011
methoxy-[4-[4-(2-methoxyethoxy)phenyl]phenyl]methanol
CID 134401499
1,2-bis[4-(2-methoxyethoxy)phenyl]ethane-1,2-diamine
CID 101255138
[4-[2-(2-methoxyethoxy)ethoxy]phenyl]methanedithiol
CID 59102227
2-[4-(2-methoxyethoxy)phenyl]propanoic acid
CID 112512140
1-(4-propylphenyl)-4-sulfanylbutane-1,2-diol
CID 171873926
2-chloro-2-[4-(2-methoxyethoxy)phenyl]acetic acid
CID 112512422
2-amino-2-[4-(2-methoxyethoxy)phenyl]acetic acid
CID 77128718
1-(4-hydroxy-3-methoxyphenyl)-4-sulfanylbutane-1,2-diol
CID 171873963

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methoxyethoxy)phenyl]-4-sulfanylbutane-1,2-diol?
The IUPAC name of 1-[4-(2-methoxyethoxy)phenyl]-4-sulfanylbutane-1,2-diol (CID 171874667) is 1-[4-(2-methoxyethoxy)phenyl]-4-sulfanylbutane-1,2-diol.
What is the SMILES notation for 1-[4-(2-methoxyethoxy)phenyl]-4-sulfanylbutane-1,2-diol?
The canonical SMILES for 1-[4-(2-methoxyethoxy)phenyl]-4-sulfanylbutane-1,2-diol is COCCOc1ccc(C(O)C(O)CCS)cc1.
What is the InChIKey of 1-[4-(2-methoxyethoxy)phenyl]-4-sulfanylbutane-1,2-diol?
The InChIKey is OECIMXYOXGUJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4S/c1-16-7-8-17-11-4-2-10(3-5-11)13(15)12(14)6-9-18/h2-5,12-15,18H,6-9H2,1H3.
What are the key properties of 1-[4-(2-methoxyethoxy)phenyl]-4-sulfanylbutane-1,2-diol?
1-[4-(2-methoxyethoxy)phenyl]-4-sulfanylbutane-1,2-diol has a molecular weight of 272.37 g/mol, XLogP of 1.43, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methoxyethoxy)phenyl]-4-sulfanylbutane-1,2-diol is sourced from PubChem (CID 171874667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).