(2S)-3-chloro-2-methylpropane-1,2-diol

C4H9ClO2 — CID 10866331

IUPAC(2S)-3-chloro-2-methylpropane-1,2-diol
SMILESC[C@](O)(CO)CCl
InChIInChI=1S/C4H9ClO2/c1-4(7,2-5)3-6/h6-7H,2-3H2,1H3/t4-/m1/s1
InChIKeyAVVXLRRTQZKHSP-SCSAIBSYSA-N
MW124.57 g/mol
LogP-0.03
Rot. Bonds2

About (2S)-3-chloro-2-methylpropane-1,2-diol

(2S)-3-chloro-2-methylpropane-1,2-diol (PubChem CID 10866331) has the molecular formula C4H9ClO2 and a molecular weight of 124.57 g/mol. Its IUPAC name is (2S)-3-chloro-2-methylpropane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-chloro-2-methylpropane-1,2-diol
PubChem CID10866331
Molecular FormulaC4H9ClO2
Molecular Weight124.57 g/mol
Exact Mass124.03
IUPAC Name(2S)-3-chloro-2-methylpropane-1,2-diol
SMILESC[C@](O)(CO)CCl
InChIInChI=1S/C4H9ClO2/c1-4(7,2-5)3-6/h6-7H,2-3H2,1H3/t4-/m1/s1
InChIKeyAVVXLRRTQZKHSP-SCSAIBSYSA-N
XLogP-0.03
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.57
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-2-methylpropan-2-ol;vanadium
CID 158704639
dichloromethane;2-methylpropan-2-ol
CID 18914702
2-tert-butyl-2-(chloromethyl)propane-1,3-diol
CID 164779221
(2S,3S)-2,3-dimethylbutane-1,2,3,4-tetrol
CID 130718714
2,3-dimethylbutane-1,2,3,4-tetrol
CID 130147728
3-chloro-2-methoxypropane-1,2-diol
CID 91060134
2,2,2-trichloroethanol
CID 8259
1,3-dichloro-2-methylbutane-2,3-diol
CID 130737307
2-silylpropane-1,2-diol
CID 173442729
(2R,4S)-2-methylpentane-1,2,4,5-tetrol
CID 54145508
2-(chloromethyl)-2-methylpentan-1-ol
CID 55303877
(2S)-2-(chloromethyl)tridecane-1,2-diol
CID 11265568

Frequently Asked Questions

What is the IUPAC name of (2S)-3-chloro-2-methylpropane-1,2-diol?
The IUPAC name of (2S)-3-chloro-2-methylpropane-1,2-diol (CID 10866331) is (2S)-3-chloro-2-methylpropane-1,2-diol.
What is the SMILES notation for (2S)-3-chloro-2-methylpropane-1,2-diol?
The canonical SMILES for (2S)-3-chloro-2-methylpropane-1,2-diol is C[C@](O)(CO)CCl.
What is the InChIKey of (2S)-3-chloro-2-methylpropane-1,2-diol?
The InChIKey is AVVXLRRTQZKHSP-SCSAIBSYSA-N. The full InChI is InChI=1S/C4H9ClO2/c1-4(7,2-5)3-6/h6-7H,2-3H2,1H3/t4-/m1/s1.
What are the key properties of (2S)-3-chloro-2-methylpropane-1,2-diol?
(2S)-3-chloro-2-methylpropane-1,2-diol has a molecular weight of 124.57 g/mol, XLogP of -0.03, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-chloro-2-methylpropane-1,2-diol is sourced from PubChem (CID 10866331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).