1-chloro-3-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)propan-2-ol

C8H14ClNOS — CID 131142808

IUPAC1-chloro-3-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)propan-2-ol
SMILESOC(CCl)CN1CC2CC1CS2
InChIInChI=1S/C8H14ClNOS/c9-2-7(11)3-10-4-8-1-6(10)5-12-8/h6-8,11H,1-5H2
InChIKeyLRQIHBJYSNOHEG-UHFFFAOYSA-N
MW207.73 g/mol
LogP0.78
Rot. Bonds3

About 1-chloro-3-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)propan-2-ol

1-chloro-3-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)propan-2-ol (PubChem CID 131142808) has the molecular formula C8H14ClNOS and a molecular weight of 207.73 g/mol. Its IUPAC name is 1-chloro-3-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)propan-2-ol
PubChem CID131142808
Molecular FormulaC8H14ClNOS
Molecular Weight207.73 g/mol
Exact Mass207.05
IUPAC Name1-chloro-3-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)propan-2-ol
SMILESOC(CCl)CN1CC2CC1CS2
InChIInChI=1S/C8H14ClNOS/c9-2-7(11)3-10-4-8-1-6(10)5-12-8/h6-8,11H,1-5H2
InChIKeyLRQIHBJYSNOHEG-UHFFFAOYSA-N
XLogP0.78
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.73
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-chloro-3-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)propan-2-ol?
The IUPAC name of 1-chloro-3-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)propan-2-ol (CID 131142808) is 1-chloro-3-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)propan-2-ol.
What is the SMILES notation for 1-chloro-3-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)propan-2-ol?
The canonical SMILES for 1-chloro-3-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)propan-2-ol is OC(CCl)CN1CC2CC1CS2.
What is the InChIKey of 1-chloro-3-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)propan-2-ol?
The InChIKey is LRQIHBJYSNOHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClNOS/c9-2-7(11)3-10-4-8-1-6(10)5-12-8/h6-8,11H,1-5H2.
What are the key properties of 1-chloro-3-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)propan-2-ol?
1-chloro-3-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)propan-2-ol has a molecular weight of 207.73 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)propan-2-ol is sourced from PubChem (CID 131142808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).