(2S)-3-chloro-2-methylpropan-1-ol

C4H9ClO — CID 12736148

IUPAC(2S)-3-chloro-2-methylpropan-1-ol
SMILESC[C@@H](CO)CCl
InChIInChI=1S/C4H9ClO/c1-4(2-5)3-6/h4,6H,2-3H2,1H3/t4-/m1/s1
InChIKeyNQULNQFAEYXUJJ-SCSAIBSYSA-N
MW108.57 g/mol
LogP0.85
Rot. Bonds2

About (2S)-3-chloro-2-methylpropan-1-ol

(2S)-3-chloro-2-methylpropan-1-ol (PubChem CID 12736148) has the molecular formula C4H9ClO and a molecular weight of 108.57 g/mol. Its IUPAC name is (2S)-3-chloro-2-methylpropan-1-ol.

Molecular Properties

Compound Name(2S)-3-chloro-2-methylpropan-1-ol
PubChem CID12736148
Molecular FormulaC4H9ClO
Molecular Weight108.57 g/mol
Exact Mass108.03
IUPAC Name(2S)-3-chloro-2-methylpropan-1-ol
SMILESC[C@@H](CO)CCl
InChIInChI=1S/C4H9ClO/c1-4(2-5)3-6/h4,6H,2-3H2,1H3/t4-/m1/s1
InChIKeyNQULNQFAEYXUJJ-SCSAIBSYSA-N
XLogP0.85
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.57
LogP ≤ 50.85
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)-3-chloro-2-methylpropan-1-ol?
The IUPAC name of (2S)-3-chloro-2-methylpropan-1-ol (CID 12736148) is (2S)-3-chloro-2-methylpropan-1-ol.
What is the SMILES notation for (2S)-3-chloro-2-methylpropan-1-ol?
The canonical SMILES for (2S)-3-chloro-2-methylpropan-1-ol is C[C@@H](CO)CCl.
What is the InChIKey of (2S)-3-chloro-2-methylpropan-1-ol?
The InChIKey is NQULNQFAEYXUJJ-SCSAIBSYSA-N. The full InChI is InChI=1S/C4H9ClO/c1-4(2-5)3-6/h4,6H,2-3H2,1H3/t4-/m1/s1.
What are the key properties of (2S)-3-chloro-2-methylpropan-1-ol?
(2S)-3-chloro-2-methylpropan-1-ol has a molecular weight of 108.57 g/mol, XLogP of 0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-chloro-2-methylpropan-1-ol is sourced from PubChem (CID 12736148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).