3-(2-phenylmethoxyethylsulfanyl)propane-1,2-diol

C12H18O3S — CID 130537045

IUPAC3-(2-phenylmethoxyethylsulfanyl)propane-1,2-diol
SMILESOCC(O)CSCCOCc1ccccc1
InChIInChI=1S/C12H18O3S/c13-8-12(14)10-16-7-6-15-9-11-4-2-1-3-5-11/h1-5,12-14H,6-10H2
InChIKeyXNAFPXAEUSQXLL-UHFFFAOYSA-N
MW242.34 g/mol
LogP1.29
Rot. Bonds8

About 3-(2-phenylmethoxyethylsulfanyl)propane-1,2-diol

3-(2-phenylmethoxyethylsulfanyl)propane-1,2-diol (PubChem CID 130537045) has the molecular formula C12H18O3S and a molecular weight of 242.34 g/mol. Its IUPAC name is 3-(2-phenylmethoxyethylsulfanyl)propane-1,2-diol.

Molecular Properties

Compound Name3-(2-phenylmethoxyethylsulfanyl)propane-1,2-diol
PubChem CID130537045
Molecular FormulaC12H18O3S
Molecular Weight242.34 g/mol
Exact Mass242.10
IUPAC Name3-(2-phenylmethoxyethylsulfanyl)propane-1,2-diol
SMILESOCC(O)CSCCOCc1ccccc1
InChIInChI=1S/C12H18O3S/c13-8-12(14)10-16-7-6-15-9-11-4-2-1-3-5-11/h1-5,12-14H,6-10H2
InChIKeyXNAFPXAEUSQXLL-UHFFFAOYSA-N
XLogP1.29
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-5-phenylmethoxypentane-1,2-diol
CID 11106627
(2S)-15-phenylmethoxypentadecane-1,2-diol
CID 101081021
CID 172760983
CID 172760983
1-benzylsulfanyl-3-phenylmethoxypropan-2-ol
CID 14948166
(3R)-5-phenylmethoxypentane-1,3-diol
CID 73332901
4-(2-phenylmethoxyethylsulfanyl)butan-2-amine
CID 130536966
(2S)-1,4-bis(phenylmethoxy)butan-2-ol
CID 14814227
1-phenylmethoxyethanol;propane-1,2,3-triol
CID 157415371
5-(2-phenylmethoxyethoxy)pentane-1,3-diol
CID 66870835
6-phenylmethoxyhex-4-yne-1,2-diol
CID 56646910
1,13-bis(phenylmethoxy)tridecan-7-ol
CID 153372660
(2R)-2-fluoro-4-phenylmethoxybutan-1-ol
CID 129405204

Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylmethoxyethylsulfanyl)propane-1,2-diol?
The IUPAC name of 3-(2-phenylmethoxyethylsulfanyl)propane-1,2-diol (CID 130537045) is 3-(2-phenylmethoxyethylsulfanyl)propane-1,2-diol.
What is the SMILES notation for 3-(2-phenylmethoxyethylsulfanyl)propane-1,2-diol?
The canonical SMILES for 3-(2-phenylmethoxyethylsulfanyl)propane-1,2-diol is OCC(O)CSCCOCc1ccccc1.
What is the InChIKey of 3-(2-phenylmethoxyethylsulfanyl)propane-1,2-diol?
The InChIKey is XNAFPXAEUSQXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3S/c13-8-12(14)10-16-7-6-15-9-11-4-2-1-3-5-11/h1-5,12-14H,6-10H2.
What are the key properties of 3-(2-phenylmethoxyethylsulfanyl)propane-1,2-diol?
3-(2-phenylmethoxyethylsulfanyl)propane-1,2-diol has a molecular weight of 242.34 g/mol, XLogP of 1.29, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylmethoxyethylsulfanyl)propane-1,2-diol is sourced from PubChem (CID 130537045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).