(1S)-1-chloro-2-methylpropan-1-ol

C4H9ClO — CID 89384738

IUPAC(1S)-1-chloro-2-methylpropan-1-ol
SMILESCC(C)[C@@H](O)Cl
InChIInChI=1S/C4H9ClO/c1-3(2)4(5)6/h3-4,6H,1-2H3/t4-/m1/s1
InChIKeyAOJDYHPMTWFQDA-SCSAIBSYSA-N
MW108.57 g/mol
LogP1.20
Rot. Bonds1

About (1S)-1-chloro-2-methylpropan-1-ol

(1S)-1-chloro-2-methylpropan-1-ol (PubChem CID 89384738) has the molecular formula C4H9ClO and a molecular weight of 108.57 g/mol. Its IUPAC name is (1S)-1-chloro-2-methylpropan-1-ol.

Molecular Properties

Compound Name(1S)-1-chloro-2-methylpropan-1-ol
PubChem CID89384738
Molecular FormulaC4H9ClO
Molecular Weight108.57 g/mol
Exact Mass108.03
IUPAC Name(1S)-1-chloro-2-methylpropan-1-ol
SMILESCC(C)[C@@H](O)Cl
InChIInChI=1S/C4H9ClO/c1-3(2)4(5)6/h3-4,6H,1-2H3/t4-/m1/s1
InChIKeyAOJDYHPMTWFQDA-SCSAIBSYSA-N
XLogP1.20
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.57
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (1S)-1-chloro-2-methylpropan-1-ol?
The IUPAC name of (1S)-1-chloro-2-methylpropan-1-ol (CID 89384738) is (1S)-1-chloro-2-methylpropan-1-ol.
What is the SMILES notation for (1S)-1-chloro-2-methylpropan-1-ol?
The canonical SMILES for (1S)-1-chloro-2-methylpropan-1-ol is CC(C)[C@@H](O)Cl.
What is the InChIKey of (1S)-1-chloro-2-methylpropan-1-ol?
The InChIKey is AOJDYHPMTWFQDA-SCSAIBSYSA-N. The full InChI is InChI=1S/C4H9ClO/c1-3(2)4(5)6/h3-4,6H,1-2H3/t4-/m1/s1.
What are the key properties of (1S)-1-chloro-2-methylpropan-1-ol?
(1S)-1-chloro-2-methylpropan-1-ol has a molecular weight of 108.57 g/mol, XLogP of 1.20, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-chloro-2-methylpropan-1-ol is sourced from PubChem (CID 89384738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).