(2S)-1-chloropropan-2-ol

C3H7ClO — CID 641044

IUPAC(2S)-1-chloropropan-2-ol
SMILESC[C@H](O)CCl
InChIInChI=1S/C3H7ClO/c1-3(5)2-4/h3,5H,2H2,1H3/t3-/m0/s1
InChIKeyYYTSGNJTASLUOY-VKHMYHEASA-N
MW94.54 g/mol
LogP0.61
Rot. Bonds1

About (2S)-1-chloropropan-2-ol

(2S)-1-chloropropan-2-ol (PubChem CID 641044) has the molecular formula C3H7ClO and a molecular weight of 94.54 g/mol. Its IUPAC name is (2S)-1-chloropropan-2-ol.

Molecular Properties

Compound Name(2S)-1-chloropropan-2-ol
PubChem CID641044
Molecular FormulaC3H7ClO
Molecular Weight94.54 g/mol
Exact Mass94.02
IUPAC Name(2S)-1-chloropropan-2-ol
SMILESC[C@H](O)CCl
InChIInChI=1S/C3H7ClO/c1-3(5)2-4/h3,5H,2H2,1H3/t3-/m0/s1
InChIKeyYYTSGNJTASLUOY-VKHMYHEASA-N
XLogP0.61
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50094.54
LogP ≤ 50.61
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 (2S)-1-chloropropan-2-ol?
The IUPAC name of (2S)-1-chloropropan-2-ol (CID 641044) is (2S)-1-chloropropan-2-ol.
What is the SMILES notation for (2S)-1-chloropropan-2-ol?
The canonical SMILES for (2S)-1-chloropropan-2-ol is C[C@H](O)CCl.
What is the InChIKey of (2S)-1-chloropropan-2-ol?
The InChIKey is YYTSGNJTASLUOY-VKHMYHEASA-N. The full InChI is InChI=1S/C3H7ClO/c1-3(5)2-4/h3,5H,2H2,1H3/t3-/m0/s1.
What are the key properties of (2S)-1-chloropropan-2-ol?
(2S)-1-chloropropan-2-ol has a molecular weight of 94.54 g/mol, XLogP of 0.61, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-chloropropan-2-ol is sourced from PubChem (CID 641044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).