[(2S,3R)-3-chlorobutan-2-yl] carbonochloridate

C5H8Cl2O2 — CID 130632234

IUPAC[(2S,3R)-3-chlorobutan-2-yl] carbonochloridate
SMILESC[C@H](OC(=O)Cl)[C@@H](C)Cl
InChIInChI=1S/C5H8Cl2O2/c1-3(6)4(2)9-5(7)8/h3-4H,1-2H3/t3-,4+/m1/s1
InChIKeyPSXXIQGECCBFQX-DMTCNVIQSA-N
MW171.02 g/mol
LogP2.38
Rot. Bonds2

About [(2S,3R)-3-chlorobutan-2-yl] carbonochloridate

[(2S,3R)-3-chlorobutan-2-yl] carbonochloridate (PubChem CID 130632234) has the molecular formula C5H8Cl2O2 and a molecular weight of 171.02 g/mol. Its IUPAC name is [(2S,3R)-3-chlorobutan-2-yl] carbonochloridate.

Molecular Properties

Compound Name[(2S,3R)-3-chlorobutan-2-yl] carbonochloridate
PubChem CID130632234
Molecular FormulaC5H8Cl2O2
Molecular Weight171.02 g/mol
Exact Mass169.99
IUPAC Name[(2S,3R)-3-chlorobutan-2-yl] carbonochloridate
SMILESC[C@H](OC(=O)Cl)[C@@H](C)Cl
InChIInChI=1S/C5H8Cl2O2/c1-3(6)4(2)9-5(7)8/h3-4H,1-2H3/t3-,4+/m1/s1
InChIKeyPSXXIQGECCBFQX-DMTCNVIQSA-N
XLogP2.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.02
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methylbutan-2-yl carbonochloridate
CID 12601448
3-chlorobutan-2-yl hydrogen carbonate
CID 18667716
propan-2-yl carbonochloridate
CID 7917
(1-chloro-2,2-dimethylpropyl) carbonochloridate
CID 126482530
[(2S)-4-methylpentan-2-yl] carbonochloridate
CID 92951159
(1-chloro-1-hydroxypropan-2-yl) acetate
CID 87865269
1-carbonochloridoyloxyethyl 2-methylpropanoate
CID 19067199
2-chloropropane;methyl acetate
CID 157293612
3-(2-chloropropanoyloxy)butan-2-yl 2-chloropropanoate
CID 102279540
1-(2-methylprop-2-enoxy)ethyl carbonochloridate
CID 88640384
1-chloroethyl 2-hydroxypropanoate
CID 151805922
1,2,2,2-tetrachloroethyl carbonochloridate
CID 2733327

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-chlorobutan-2-yl] carbonochloridate?
The IUPAC name of [(2S,3R)-3-chlorobutan-2-yl] carbonochloridate (CID 130632234) is [(2S,3R)-3-chlorobutan-2-yl] carbonochloridate.
What is the SMILES notation for [(2S,3R)-3-chlorobutan-2-yl] carbonochloridate?
The canonical SMILES for [(2S,3R)-3-chlorobutan-2-yl] carbonochloridate is C[C@H](OC(=O)Cl)[C@@H](C)Cl.
What is the InChIKey of [(2S,3R)-3-chlorobutan-2-yl] carbonochloridate?
The InChIKey is PSXXIQGECCBFQX-DMTCNVIQSA-N. The full InChI is InChI=1S/C5H8Cl2O2/c1-3(6)4(2)9-5(7)8/h3-4H,1-2H3/t3-,4+/m1/s1.
What are the key properties of [(2S,3R)-3-chlorobutan-2-yl] carbonochloridate?
[(2S,3R)-3-chlorobutan-2-yl] carbonochloridate has a molecular weight of 171.02 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-chlorobutan-2-yl] carbonochloridate is sourced from PubChem (CID 130632234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).