(3S)-2-chloro-3-isocyanatobutane

C5H8ClNO — CID 163897337

IUPAC(3S)-2-chloro-3-isocyanatobutane
SMILESCC(Cl)[C@H](C)N=C=O
InChIInChI=1S/C5H8ClNO/c1-4(6)5(2)7-3-8/h4-5H,1-2H3/t4?,5-/m0/s1
InChIKeyQGUVEJIGSFVNBO-AKGZTFGVSA-N
MW133.58 g/mol
LogP1.34
Rot. Bonds2

About (3S)-2-chloro-3-isocyanatobutane

(3S)-2-chloro-3-isocyanatobutane (PubChem CID 163897337) has the molecular formula C5H8ClNO and a molecular weight of 133.58 g/mol. Its IUPAC name is (3S)-2-chloro-3-isocyanatobutane.

Molecular Properties

Compound Name(3S)-2-chloro-3-isocyanatobutane
PubChem CID163897337
Molecular FormulaC5H8ClNO
Molecular Weight133.58 g/mol
Exact Mass133.03
IUPAC Name(3S)-2-chloro-3-isocyanatobutane
SMILESCC(Cl)[C@H](C)N=C=O
InChIInChI=1S/C5H8ClNO/c1-4(6)5(2)7-3-8/h4-5H,1-2H3/t4?,5-/m0/s1
InChIKeyQGUVEJIGSFVNBO-AKGZTFGVSA-N
XLogP1.34
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.58
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2-isocyanato-3-methylbutane
CID 53399131
2-isocyanato-3-methylpentane
CID 63109842
(2S,3S)-2-isocyanato-3-methylpentane
CID 95014485
3-isocyanatobutan-2-yl acetate
CID 90360581
1-(2-hydroxy-3-isocyanatobutyl)sulfanyl-3-isocyanatobutan-2-ol
CID 88767941
(2R)-1-chloro-2-isocyanato-3-methylbutane
CID 101070723
(2-isocyanato-1-phenylpropyl)benzene
CID 91369259
1-(disulfanyl)-1-isocyanatoethane
CID 174657976
(2R)-1,1,1-trifluoro-2-isocyanatopropane
CID 86277446
1-chloro-4-isocyanatopentane
CID 158579736
2-isocyanatopropane;2-methylprop-2-enoic acid
CID 157126951
2-chloro-1-isocyanato-3-methylbutane
CID 57195138

Frequently Asked Questions

What is the IUPAC name of (3S)-2-chloro-3-isocyanatobutane?
The IUPAC name of (3S)-2-chloro-3-isocyanatobutane (CID 163897337) is (3S)-2-chloro-3-isocyanatobutane.
What is the SMILES notation for (3S)-2-chloro-3-isocyanatobutane?
The canonical SMILES for (3S)-2-chloro-3-isocyanatobutane is CC(Cl)[C@H](C)N=C=O.
What is the InChIKey of (3S)-2-chloro-3-isocyanatobutane?
The InChIKey is QGUVEJIGSFVNBO-AKGZTFGVSA-N. The full InChI is InChI=1S/C5H8ClNO/c1-4(6)5(2)7-3-8/h4-5H,1-2H3/t4?,5-/m0/s1.
What are the key properties of (3S)-2-chloro-3-isocyanatobutane?
(3S)-2-chloro-3-isocyanatobutane has a molecular weight of 133.58 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-chloro-3-isocyanatobutane is sourced from PubChem (CID 163897337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).