3-[(2S,3S)-3-phenylsulfanyloxan-2-yl]propan-1-ol

C14H20O2S — CID 139037193

IUPAC3-[(2S,3S)-3-phenylsulfanyloxan-2-yl]propan-1-ol
SMILESOCCC[C@@H]1OCCC[C@@H]1Sc1ccccc1
InChIInChI=1S/C14H20O2S/c15-10-4-8-13-14(9-5-11-16-13)17-12-6-2-1-3-7-12/h1-3,6-7,13-15H,4-5,8-11H2/t13-,14-/m0/s1
InChIKeyRGYNWCSJXLCQAI-KBPBESRZSA-N
MW252.38 g/mol
LogP3.10
Rot. Bonds5

About 3-[(2S,3S)-3-phenylsulfanyloxan-2-yl]propan-1-ol

3-[(2S,3S)-3-phenylsulfanyloxan-2-yl]propan-1-ol (PubChem CID 139037193) has the molecular formula C14H20O2S and a molecular weight of 252.38 g/mol. Its IUPAC name is 3-[(2S,3S)-3-phenylsulfanyloxan-2-yl]propan-1-ol.

Molecular Properties

Compound Name3-[(2S,3S)-3-phenylsulfanyloxan-2-yl]propan-1-ol
PubChem CID139037193
Molecular FormulaC14H20O2S
Molecular Weight252.38 g/mol
Exact Mass252.12
IUPAC Name3-[(2S,3S)-3-phenylsulfanyloxan-2-yl]propan-1-ol
SMILESOCCC[C@@H]1OCCC[C@@H]1Sc1ccccc1
InChIInChI=1S/C14H20O2S/c15-10-4-8-13-14(9-5-11-16-13)17-12-6-2-1-3-7-12/h1-3,6-7,13-15H,4-5,8-11H2/t13-,14-/m0/s1
InChIKeyRGYNWCSJXLCQAI-KBPBESRZSA-N
XLogP3.10
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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2-[(Phenylsulfanyl)methyl]oxane
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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3S)-3-phenylsulfanyloxan-2-yl]propan-1-ol?
The IUPAC name of 3-[(2S,3S)-3-phenylsulfanyloxan-2-yl]propan-1-ol (CID 139037193) is 3-[(2S,3S)-3-phenylsulfanyloxan-2-yl]propan-1-ol.
What is the SMILES notation for 3-[(2S,3S)-3-phenylsulfanyloxan-2-yl]propan-1-ol?
The canonical SMILES for 3-[(2S,3S)-3-phenylsulfanyloxan-2-yl]propan-1-ol is OCCC[C@@H]1OCCC[C@@H]1Sc1ccccc1.
What is the InChIKey of 3-[(2S,3S)-3-phenylsulfanyloxan-2-yl]propan-1-ol?
The InChIKey is RGYNWCSJXLCQAI-KBPBESRZSA-N. The full InChI is InChI=1S/C14H20O2S/c15-10-4-8-13-14(9-5-11-16-13)17-12-6-2-1-3-7-12/h1-3,6-7,13-15H,4-5,8-11H2/t13-,14-/m0/s1.
What are the key properties of 3-[(2S,3S)-3-phenylsulfanyloxan-2-yl]propan-1-ol?
3-[(2S,3S)-3-phenylsulfanyloxan-2-yl]propan-1-ol has a molecular weight of 252.38 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3S)-3-phenylsulfanyloxan-2-yl]propan-1-ol is sourced from PubChem (CID 139037193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).