1-(2-ethylhexoxy)-3-(2-hydroxyethylsulfanyl)propan-2-ol

C13H28O3S — CID 58623595

IUPAC1-(2-ethylhexoxy)-3-(2-hydroxyethylsulfanyl)propan-2-ol
SMILESCCCCC(CC)COCC(O)CSCCO
InChIInChI=1S/C13H28O3S/c1-3-5-6-12(4-2)9-16-10-13(15)11-17-8-7-14/h12-15H,3-11H2,1-2H3
InChIKeyKMAYZZJDFUUXSP-UHFFFAOYSA-N
MW264.43 g/mol
LogP2.31
Rot. Bonds12

About 1-(2-ethylhexoxy)-3-(2-hydroxyethylsulfanyl)propan-2-ol

1-(2-ethylhexoxy)-3-(2-hydroxyethylsulfanyl)propan-2-ol (PubChem CID 58623595) has the molecular formula C13H28O3S and a molecular weight of 264.43 g/mol. Its IUPAC name is 1-(2-ethylhexoxy)-3-(2-hydroxyethylsulfanyl)propan-2-ol.

Molecular Properties

Compound Name1-(2-ethylhexoxy)-3-(2-hydroxyethylsulfanyl)propan-2-ol
PubChem CID58623595
Molecular FormulaC13H28O3S
Molecular Weight264.43 g/mol
Exact Mass264.18
IUPAC Name1-(2-ethylhexoxy)-3-(2-hydroxyethylsulfanyl)propan-2-ol
SMILESCCCCC(CC)COCC(O)CSCCO
InChIInChI=1S/C13H28O3S/c1-3-5-6-12(4-2)9-16-10-13(15)11-17-8-7-14/h12-15H,3-11H2,1-2H3
InChIKeyKMAYZZJDFUUXSP-UHFFFAOYSA-N
XLogP2.31
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.43
LogP ≤ 52.31
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

2-Butoxyethanol;2-ethylhexan-1-ol;2-(2-hydroxyethylsulfanyl)ethanol
CID 170852817
1-(2-Ethylhexoxy)-3-(4-fluorooctan-2-ylsulfanyl)propan-2-ol
CID 23195082
1-(2-Ethylhexoxy)-3-(4-fluorodecan-2-ylsulfanyl)propan-2-ol
CID 87968898
1-(2-Ethylhexoxy)-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propan-2-ol
CID 15770657
2-Decoxy-3-(2-methylundecylsulfanyl)propan-1-ol
CID 15839506
4-(3-Methylpentoxy)thiolan-3-ol
CID 18952967
4-(2-Methylpentoxy)thiolan-3-ol
CID 18953002
(3,4,5-Trimethyl-6-methylsulfanyloxan-2-yl)methanol
CID 20660413
1-Butylsulfanyl-3-hexoxypropan-2-ol
CID 21423892
1-Ethylsulfanyl-3-octoxypropan-2-ol
CID 21423986
1-Hexoxy-3-hexylsulfanylpropan-2-ol
CID 21424006
1-(1-Cyclohexylethoxy)-3-heptylsulfanylpropan-2-ol
CID 21424017

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylhexoxy)-3-(2-hydroxyethylsulfanyl)propan-2-ol?
The IUPAC name of 1-(2-ethylhexoxy)-3-(2-hydroxyethylsulfanyl)propan-2-ol (CID 58623595) is 1-(2-ethylhexoxy)-3-(2-hydroxyethylsulfanyl)propan-2-ol.
What is the SMILES notation for 1-(2-ethylhexoxy)-3-(2-hydroxyethylsulfanyl)propan-2-ol?
The canonical SMILES for 1-(2-ethylhexoxy)-3-(2-hydroxyethylsulfanyl)propan-2-ol is CCCCC(CC)COCC(O)CSCCO.
What is the InChIKey of 1-(2-ethylhexoxy)-3-(2-hydroxyethylsulfanyl)propan-2-ol?
The InChIKey is KMAYZZJDFUUXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O3S/c1-3-5-6-12(4-2)9-16-10-13(15)11-17-8-7-14/h12-15H,3-11H2,1-2H3.
What are the key properties of 1-(2-ethylhexoxy)-3-(2-hydroxyethylsulfanyl)propan-2-ol?
1-(2-ethylhexoxy)-3-(2-hydroxyethylsulfanyl)propan-2-ol has a molecular weight of 264.43 g/mol, XLogP of 2.31, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylhexoxy)-3-(2-hydroxyethylsulfanyl)propan-2-ol is sourced from PubChem (CID 58623595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).