1-[4-(2-methoxyphenyl)phenyl]-3-sulfanylpropane-1,2-diol

C16H18O3S — CID 170821073

IUPAC1-[4-(2-methoxyphenyl)phenyl]-3-sulfanylpropane-1,2-diol
SMILESCOc1ccccc1-c1ccc(C(O)C(O)CS)cc1
InChIInChI=1S/C16H18O3S/c1-19-15-5-3-2-4-13(15)11-6-8-12(9-7-11)16(18)14(17)10-20/h2-9,14,16-18,20H,10H2,1H3
InChIKeyDHQBKPSJVKCZSC-UHFFFAOYSA-N
MW290.38 g/mol
LogP2.69
Rot. Bonds5

About 1-[4-(2-methoxyphenyl)phenyl]-3-sulfanylpropane-1,2-diol

1-[4-(2-methoxyphenyl)phenyl]-3-sulfanylpropane-1,2-diol (PubChem CID 170821073) has the molecular formula C16H18O3S and a molecular weight of 290.38 g/mol. Its IUPAC name is 1-[4-(2-methoxyphenyl)phenyl]-3-sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name1-[4-(2-methoxyphenyl)phenyl]-3-sulfanylpropane-1,2-diol
PubChem CID170821073
Molecular FormulaC16H18O3S
Molecular Weight290.38 g/mol
Exact Mass290.10
IUPAC Name1-[4-(2-methoxyphenyl)phenyl]-3-sulfanylpropane-1,2-diol
SMILESCOc1ccccc1-c1ccc(C(O)C(O)CS)cc1
InChIInChI=1S/C16H18O3S/c1-19-15-5-3-2-4-13(15)11-6-8-12(9-7-11)16(18)14(17)10-20/h2-9,14,16-18,20H,10H2,1H3
InChIKeyDHQBKPSJVKCZSC-UHFFFAOYSA-N
XLogP2.69
TPSA49.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 52.69
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

3-chloro-1-[4-(2-methoxyphenyl)phenyl]propane-1,2-diol
CID 171863230
1-[4-(2-methoxyphenyl)phenyl]-3-(methylamino)propane-1,2-diol
CID 171859130
2-amino-1-[4-(2-methoxyphenyl)phenyl]ethanol
CID 82293708
1-(4-phenylphenyl)-3-sulfanylpropane-1,2-diol
CID 170820677
1-methoxy-2-[4-[4-(2-methoxyphenyl)phenyl]phenyl]benzene
CID 86116478
(1R,2S)-2-[[4-(2-methoxyphenyl)phenyl]phosphanylmethylamino]-1-phenylpropan-1-ol
CID 164606310
3-[1-[4-(2-methoxyphenyl)phenyl]ethylamino]propan-1-ol
CID 166198762
4-(2-methoxyphenyl)aniline;molecular nitrogen
CID 70114722
3-[4-(2-methoxyphenyl)phenyl]-2-methylpropanoic acid
CID 70029206
N'-[1-[4-(2-methoxyphenyl)phenyl]ethyl]-N-methylethane-1,2-diamine
CID 166238464
2-(2-methoxyphenyl)-1-(4-methoxyphenyl)propane-1,3-diol
CID 164900088
6-[1-[4-(2-methoxyphenyl)phenyl]ethylamino]hexan-3-ol
CID 166197123

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methoxyphenyl)phenyl]-3-sulfanylpropane-1,2-diol?
The IUPAC name of 1-[4-(2-methoxyphenyl)phenyl]-3-sulfanylpropane-1,2-diol (CID 170821073) is 1-[4-(2-methoxyphenyl)phenyl]-3-sulfanylpropane-1,2-diol.
What is the SMILES notation for 1-[4-(2-methoxyphenyl)phenyl]-3-sulfanylpropane-1,2-diol?
The canonical SMILES for 1-[4-(2-methoxyphenyl)phenyl]-3-sulfanylpropane-1,2-diol is COc1ccccc1-c1ccc(C(O)C(O)CS)cc1.
What is the InChIKey of 1-[4-(2-methoxyphenyl)phenyl]-3-sulfanylpropane-1,2-diol?
The InChIKey is DHQBKPSJVKCZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3S/c1-19-15-5-3-2-4-13(15)11-6-8-12(9-7-11)16(18)14(17)10-20/h2-9,14,16-18,20H,10H2,1H3.
What are the key properties of 1-[4-(2-methoxyphenyl)phenyl]-3-sulfanylpropane-1,2-diol?
1-[4-(2-methoxyphenyl)phenyl]-3-sulfanylpropane-1,2-diol has a molecular weight of 290.38 g/mol, XLogP of 2.69, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methoxyphenyl)phenyl]-3-sulfanylpropane-1,2-diol is sourced from PubChem (CID 170821073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).