1-[3-(sulfanylmethyl)phenyl]propane-1,2,3-triol

C10H14O3S — CID 170817395

IUPAC1-[3-(sulfanylmethyl)phenyl]propane-1,2,3-triol
SMILESOCC(O)C(O)c1cccc(CS)c1
InChIInChI=1S/C10H14O3S/c11-5-9(12)10(13)8-3-1-2-7(4-8)6-14/h1-4,9-14H,5-6H2
InChIKeyKAYLLZKHMQKQAZ-UHFFFAOYSA-N
MW214.29 g/mol
LogP0.50
Rot. Bonds4

About 1-[3-(sulfanylmethyl)phenyl]propane-1,2,3-triol

1-[3-(sulfanylmethyl)phenyl]propane-1,2,3-triol (PubChem CID 170817395) has the molecular formula C10H14O3S and a molecular weight of 214.29 g/mol. Its IUPAC name is 1-[3-(sulfanylmethyl)phenyl]propane-1,2,3-triol.

Molecular Properties

Compound Name1-[3-(sulfanylmethyl)phenyl]propane-1,2,3-triol
PubChem CID170817395
Molecular FormulaC10H14O3S
Molecular Weight214.29 g/mol
Exact Mass214.07
IUPAC Name1-[3-(sulfanylmethyl)phenyl]propane-1,2,3-triol
SMILESOCC(O)C(O)c1cccc(CS)c1
InChIInChI=1S/C10H14O3S/c11-5-9(12)10(13)8-3-1-2-7(4-8)6-14/h1-4,9-14H,5-6H2
InChIKeyKAYLLZKHMQKQAZ-UHFFFAOYSA-N
XLogP0.50
TPSA60.69 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 50.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(aminomethyl)phenyl]propane-1,2,3-triol
CID 170817590
N-[3,4-dihydroxy-4-[3-(sulfanylmethyl)phenyl]butyl]acetamide
CID 171882570
1-[3-(aminomethyl)phenyl]-4-sulfanylbutane-1,2-diol
CID 171873821
1-[3-(pentafluoro-λ6-sulfanyl)phenyl]propane-1,2,3-triol
CID 170819101
[3-(sulfanylmethyl)phenyl]methanethiol
CID 586424
1-[3-(bromomethyl)phenyl]-3-chloropropane-1,2-diol
CID 171863101
methyl 2-[3-(1,2-dihydroxy-3-sulfanylpropyl)phenyl]acetate
CID 170820445
methyl 3-(1,2,3-trihydroxypropyl)benzoate
CID 170818132
[3-(1,1,1-trifluoropropan-2-yl)phenyl]methanethiol
CID 135041720
4-bromo-1-[3-(chloromethyl)phenyl]butane-1,2-diol
CID 171891534
(2R,3R)-1-phenylbutane-1,2,3,4-tetrol
CID 66722513
S-[3-(3-ethylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821493

Frequently Asked Questions

What is the IUPAC name of 1-[3-(sulfanylmethyl)phenyl]propane-1,2,3-triol?
The IUPAC name of 1-[3-(sulfanylmethyl)phenyl]propane-1,2,3-triol (CID 170817395) is 1-[3-(sulfanylmethyl)phenyl]propane-1,2,3-triol.
What is the SMILES notation for 1-[3-(sulfanylmethyl)phenyl]propane-1,2,3-triol?
The canonical SMILES for 1-[3-(sulfanylmethyl)phenyl]propane-1,2,3-triol is OCC(O)C(O)c1cccc(CS)c1.
What is the InChIKey of 1-[3-(sulfanylmethyl)phenyl]propane-1,2,3-triol?
The InChIKey is KAYLLZKHMQKQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3S/c11-5-9(12)10(13)8-3-1-2-7(4-8)6-14/h1-4,9-14H,5-6H2.
What are the key properties of 1-[3-(sulfanylmethyl)phenyl]propane-1,2,3-triol?
1-[3-(sulfanylmethyl)phenyl]propane-1,2,3-triol has a molecular weight of 214.29 g/mol, XLogP of 0.50, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(sulfanylmethyl)phenyl]propane-1,2,3-triol is sourced from PubChem (CID 170817395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).