1-(3-phenylpropoxy)-3-sulfanylpropan-2-ol

C12H18O2S — CID 175040300

IUPAC1-(3-phenylpropoxy)-3-sulfanylpropan-2-ol
SMILESOC(CS)COCCCc1ccccc1
InChIInChI=1S/C12H18O2S/c13-12(10-15)9-14-8-4-7-11-5-2-1-3-6-11/h1-3,5-6,12-13,15H,4,7-10H2
InChIKeyUKVUUQIZUAXYGT-UHFFFAOYSA-N
MW226.34 g/mol
LogP1.93
Rot. Bonds7

About 1-(3-phenylpropoxy)-3-sulfanylpropan-2-ol

1-(3-phenylpropoxy)-3-sulfanylpropan-2-ol (PubChem CID 175040300) has the molecular formula C12H18O2S and a molecular weight of 226.34 g/mol. Its IUPAC name is 1-(3-phenylpropoxy)-3-sulfanylpropan-2-ol.

Molecular Properties

Compound Name1-(3-phenylpropoxy)-3-sulfanylpropan-2-ol
PubChem CID175040300
Molecular FormulaC12H18O2S
Molecular Weight226.34 g/mol
Exact Mass226.10
IUPAC Name1-(3-phenylpropoxy)-3-sulfanylpropan-2-ol
SMILESOC(CS)COCCCc1ccccc1
InChIInChI=1S/C12H18O2S/c13-12(10-15)9-14-8-4-7-11-5-2-1-3-6-11/h1-3,5-6,12-13,15H,4,7-10H2
InChIKeyUKVUUQIZUAXYGT-UHFFFAOYSA-N
XLogP1.93
TPSA29.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

3-(3-phenylpropoxy)propane-1,2-diol
CID 66597635
1-(3-phenylpropoxy)pentan-2-ol
CID 62042803
(2R,3R)-3-chloro-1,4-bis(3-phenylpropoxy)butan-2-ol
CID 134933929
1-phenyl-3-(2-phenylethoxy)propan-2-ol
CID 150542863
(2R)-1-(3-phenylpropoxy)propan-2-amine
CID 15118942
1-butoxy-3-(3-phenylpropylamino)propan-2-ol
CID 107262604
2-(3-phenylpropoxymethyl)prop-2-ene-1-thiol
CID 103073807
1-(3-aminophenyl)-2-(3-phenylpropoxy)ethanol
CID 62268993
1-[2-[1-phenyl-2-(3-phenylpropoxy)ethoxy]ethoxy]propan-2-ol
CID 58479078
(Z)-1-phenylmethoxy-5-(3-phenylpropoxy)pent-4-en-2-ol
CID 10087776
8-(8-phenyloctoxy)octylbenzene
CID 56628536
2-[3-[1-(carboxylatomethoxy)-3-[1-(carboxylatomethoxy)-3-[1-(carboxylatomethoxy)-3-[1-(carboxylatomethoxy)-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-(3-phenylpropoxy)propan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxy-2-hydroxypropoxy]acetate
CID 140579332

Frequently Asked Questions

What is the IUPAC name of 1-(3-phenylpropoxy)-3-sulfanylpropan-2-ol?
The IUPAC name of 1-(3-phenylpropoxy)-3-sulfanylpropan-2-ol (CID 175040300) is 1-(3-phenylpropoxy)-3-sulfanylpropan-2-ol.
What is the SMILES notation for 1-(3-phenylpropoxy)-3-sulfanylpropan-2-ol?
The canonical SMILES for 1-(3-phenylpropoxy)-3-sulfanylpropan-2-ol is OC(CS)COCCCc1ccccc1.
What is the InChIKey of 1-(3-phenylpropoxy)-3-sulfanylpropan-2-ol?
The InChIKey is UKVUUQIZUAXYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2S/c13-12(10-15)9-14-8-4-7-11-5-2-1-3-6-11/h1-3,5-6,12-13,15H,4,7-10H2.
What are the key properties of 1-(3-phenylpropoxy)-3-sulfanylpropan-2-ol?
1-(3-phenylpropoxy)-3-sulfanylpropan-2-ol has a molecular weight of 226.34 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenylpropoxy)-3-sulfanylpropan-2-ol is sourced from PubChem (CID 175040300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).