5-chloro-1-(2-hydroxyethylsulfanyl)-2-methylpentan-3-ol

C8H17ClO2S — CID 54229420

IUPAC5-chloro-1-(2-hydroxyethylsulfanyl)-2-methylpentan-3-ol
SMILESCC(CSCCO)C(O)CCCl
InChIInChI=1S/C8H17ClO2S/c1-7(6-12-5-4-10)8(11)2-3-9/h7-8,10-11H,2-6H2,1H3
InChIKeyQIEKKGWULCRRSW-UHFFFAOYSA-N
MW212.74 g/mol
LogP1.34
Rot. Bonds7

About 5-chloro-1-(2-hydroxyethylsulfanyl)-2-methylpentan-3-ol

5-chloro-1-(2-hydroxyethylsulfanyl)-2-methylpentan-3-ol (PubChem CID 54229420) has the molecular formula C8H17ClO2S and a molecular weight of 212.74 g/mol. Its IUPAC name is 5-chloro-1-(2-hydroxyethylsulfanyl)-2-methylpentan-3-ol.

Molecular Properties

Compound Name5-chloro-1-(2-hydroxyethylsulfanyl)-2-methylpentan-3-ol
PubChem CID54229420
Molecular FormulaC8H17ClO2S
Molecular Weight212.74 g/mol
Exact Mass212.06
IUPAC Name5-chloro-1-(2-hydroxyethylsulfanyl)-2-methylpentan-3-ol
SMILESCC(CSCCO)C(O)CCCl
InChIInChI=1S/C8H17ClO2S/c1-7(6-12-5-4-10)8(11)2-3-9/h7-8,10-11H,2-6H2,1H3
InChIKeyQIEKKGWULCRRSW-UHFFFAOYSA-N
XLogP1.34
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.74
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(2-hydroxyethylsulfanyl)-2-methylpentan-3-ol?
The IUPAC name of 5-chloro-1-(2-hydroxyethylsulfanyl)-2-methylpentan-3-ol (CID 54229420) is 5-chloro-1-(2-hydroxyethylsulfanyl)-2-methylpentan-3-ol.
What is the SMILES notation for 5-chloro-1-(2-hydroxyethylsulfanyl)-2-methylpentan-3-ol?
The canonical SMILES for 5-chloro-1-(2-hydroxyethylsulfanyl)-2-methylpentan-3-ol is CC(CSCCO)C(O)CCCl.
What is the InChIKey of 5-chloro-1-(2-hydroxyethylsulfanyl)-2-methylpentan-3-ol?
The InChIKey is QIEKKGWULCRRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17ClO2S/c1-7(6-12-5-4-10)8(11)2-3-9/h7-8,10-11H,2-6H2,1H3.
What are the key properties of 5-chloro-1-(2-hydroxyethylsulfanyl)-2-methylpentan-3-ol?
5-chloro-1-(2-hydroxyethylsulfanyl)-2-methylpentan-3-ol has a molecular weight of 212.74 g/mol, XLogP of 1.34, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(2-hydroxyethylsulfanyl)-2-methylpentan-3-ol is sourced from PubChem (CID 54229420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).