1-(4-methoxyphenyl)-4-sulfanylbutane-1,2-diol

C11H16O3S — CID 171873723

IUPAC1-(4-methoxyphenyl)-4-sulfanylbutane-1,2-diol
SMILESCOc1ccc(C(O)C(O)CCS)cc1
InChIInChI=1S/C11H16O3S/c1-14-9-4-2-8(3-5-9)11(13)10(12)6-7-15/h2-5,10-13,15H,6-7H2,1H3
InChIKeyPMCSQZNQJUPTGE-UHFFFAOYSA-N
MW228.31 g/mol
LogP1.41
Rot. Bonds5

About 1-(4-methoxyphenyl)-4-sulfanylbutane-1,2-diol

1-(4-methoxyphenyl)-4-sulfanylbutane-1,2-diol (PubChem CID 171873723) has the molecular formula C11H16O3S and a molecular weight of 228.31 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-4-sulfanylbutane-1,2-diol.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-4-sulfanylbutane-1,2-diol
PubChem CID171873723
Molecular FormulaC11H16O3S
Molecular Weight228.31 g/mol
Exact Mass228.08
IUPAC Name1-(4-methoxyphenyl)-4-sulfanylbutane-1,2-diol
SMILESCOc1ccc(C(O)C(O)CCS)cc1
InChIInChI=1S/C11H16O3S/c1-14-9-4-2-8(3-5-9)11(13)10(12)6-7-15/h2-5,10-13,15H,6-7H2,1H3
InChIKeyPMCSQZNQJUPTGE-UHFFFAOYSA-N
XLogP1.41
TPSA49.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-methoxyethoxy)phenyl]-4-sulfanylbutane-1,2-diol
CID 171874667
1-(4-methoxyphenyl)decane-1,2-diol
CID 77411526
methyl 4-(1,2-dihydroxy-4-sulfanylbutyl)benzoate
CID 171874377
1-(4-hydroxy-3-methoxyphenyl)-4-sulfanylbutane-1,2-diol
CID 171873963
4-sulfanyl-1-[4-(2,2,2-trifluoroethoxy)phenyl]butane-1,2-diol
CID 171874969
1-(4-propylphenyl)-4-sulfanylbutane-1,2-diol
CID 171873926
4-chloro-1-(6-methoxynaphthalen-2-yl)butane-1,2-diol
CID 171894610
5-(1,2-dihydroxy-4-sulfanylbutyl)-2-methoxybenzoic acid
CID 171874689
1-(6-methoxynaphthalen-2-yl)-4-(methylamino)butane-1,2-diol
CID 171891027
2-chloro-1-(4-methoxyphenyl)propane-1,3-diol
CID 10420893
(1S,2S)-2-amino-1,2-bis(4-methoxyphenyl)ethanol
CID 90478708
(1R,2S)-2-amino-1,2-bis(4-methoxyphenyl)ethanol
CID 10707410

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-4-sulfanylbutane-1,2-diol?
The IUPAC name of 1-(4-methoxyphenyl)-4-sulfanylbutane-1,2-diol (CID 171873723) is 1-(4-methoxyphenyl)-4-sulfanylbutane-1,2-diol.
What is the SMILES notation for 1-(4-methoxyphenyl)-4-sulfanylbutane-1,2-diol?
The canonical SMILES for 1-(4-methoxyphenyl)-4-sulfanylbutane-1,2-diol is COc1ccc(C(O)C(O)CCS)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-4-sulfanylbutane-1,2-diol?
The InChIKey is PMCSQZNQJUPTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3S/c1-14-9-4-2-8(3-5-9)11(13)10(12)6-7-15/h2-5,10-13,15H,6-7H2,1H3.
What are the key properties of 1-(4-methoxyphenyl)-4-sulfanylbutane-1,2-diol?
1-(4-methoxyphenyl)-4-sulfanylbutane-1,2-diol has a molecular weight of 228.31 g/mol, XLogP of 1.41, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-4-sulfanylbutane-1,2-diol is sourced from PubChem (CID 171873723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).