3-chloro-2-ethylsulfanylpropan-1-ol

C5H11ClOS — CID 13308624

IUPAC3-chloro-2-ethylsulfanylpropan-1-ol
SMILESCCSC(CO)CCl
InChIInChI=1S/C5H11ClOS/c1-2-8-5(3-6)4-7/h5,7H,2-4H2,1H3
InChIKeyPOVQCAZBZNEPEQ-UHFFFAOYSA-N
MW154.66 g/mol
LogP1.34
Rot. Bonds4

About 3-chloro-2-ethylsulfanylpropan-1-ol

3-chloro-2-ethylsulfanylpropan-1-ol (PubChem CID 13308624) has the molecular formula C5H11ClOS and a molecular weight of 154.66 g/mol. Its IUPAC name is 3-chloro-2-ethylsulfanylpropan-1-ol.

Molecular Properties

Compound Name3-chloro-2-ethylsulfanylpropan-1-ol
PubChem CID13308624
Molecular FormulaC5H11ClOS
Molecular Weight154.66 g/mol
Exact Mass154.02
IUPAC Name3-chloro-2-ethylsulfanylpropan-1-ol
SMILESCCSC(CO)CCl
InChIInChI=1S/C5H11ClOS/c1-2-8-5(3-6)4-7/h5,7H,2-4H2,1H3
InChIKeyPOVQCAZBZNEPEQ-UHFFFAOYSA-N
XLogP1.34
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.66
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-ethylsulfanylpropan-1-ol?
The IUPAC name of 3-chloro-2-ethylsulfanylpropan-1-ol (CID 13308624) is 3-chloro-2-ethylsulfanylpropan-1-ol.
What is the SMILES notation for 3-chloro-2-ethylsulfanylpropan-1-ol?
The canonical SMILES for 3-chloro-2-ethylsulfanylpropan-1-ol is CCSC(CO)CCl.
What is the InChIKey of 3-chloro-2-ethylsulfanylpropan-1-ol?
The InChIKey is POVQCAZBZNEPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11ClOS/c1-2-8-5(3-6)4-7/h5,7H,2-4H2,1H3.
What are the key properties of 3-chloro-2-ethylsulfanylpropan-1-ol?
3-chloro-2-ethylsulfanylpropan-1-ol has a molecular weight of 154.66 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-ethylsulfanylpropan-1-ol is sourced from PubChem (CID 13308624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).