butane;chloromethane

C5H13Cl — CID 23360987

IUPACbutane;chloromethane
SMILESCCCC.CCl
InChIInChI=1S/C4H10.CH3Cl/c1-3-4-2;1-2/h3-4H2,1-2H3;1H3
InChIKeyMBZSIXKTTWYBCV-UHFFFAOYSA-N
MW108.61 g/mol
LogP2.66
Rot. Bonds1

About butane;chloromethane

butane;chloromethane (PubChem CID 23360987) has the molecular formula C5H13Cl and a molecular weight of 108.61 g/mol. Its IUPAC name is butane;chloromethane.

Molecular Properties

Compound Namebutane;chloromethane
PubChem CID23360987
Molecular FormulaC5H13Cl
Molecular Weight108.61 g/mol
Exact Mass108.07
IUPAC Namebutane;chloromethane
SMILESCCCC.CCl
InChIInChI=1S/C4H10.CH3Cl/c1-3-4-2;1-2/h3-4H2,1-2H3;1H3
InChIKeyMBZSIXKTTWYBCV-UHFFFAOYSA-N
XLogP2.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.61
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 butane;chloromethane?
The IUPAC name of butane;chloromethane (CID 23360987) is butane;chloromethane.
What is the SMILES notation for butane;chloromethane?
The canonical SMILES for butane;chloromethane is CCCC.CCl.
What is the InChIKey of butane;chloromethane?
The InChIKey is MBZSIXKTTWYBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10.CH3Cl/c1-3-4-2;1-2/h3-4H2,1-2H3;1H3.
What are the key properties of butane;chloromethane?
butane;chloromethane has a molecular weight of 108.61 g/mol, XLogP of 2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butane;chloromethane is sourced from PubChem (CID 23360987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).