butan-2-yl thiohypochlorite

C4H9ClS — CID 14116472

IUPACbutan-2-yl thiohypochlorite
SMILESCCC(C)SCl
InChIInChI=1S/C4H9ClS/c1-3-4(2)6-5/h4H,3H2,1-2H3
InChIKeyMRMIHBHIFNDPQJ-UHFFFAOYSA-N
MW124.64 g/mol
LogP2.67
Rot. Bonds2

About butan-2-yl thiohypochlorite

butan-2-yl thiohypochlorite (PubChem CID 14116472) has the molecular formula C4H9ClS and a molecular weight of 124.64 g/mol. Its IUPAC name is butan-2-yl thiohypochlorite.

Molecular Properties

Compound Namebutan-2-yl thiohypochlorite
PubChem CID14116472
Molecular FormulaC4H9ClS
Molecular Weight124.64 g/mol
Exact Mass124.01
IUPAC Namebutan-2-yl thiohypochlorite
SMILESCCC(C)SCl
InChIInChI=1S/C4H9ClS/c1-3-4(2)6-5/h4H,3H2,1-2H3
InChIKeyMRMIHBHIFNDPQJ-UHFFFAOYSA-N
XLogP2.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.64
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of butan-2-yl thiohypochlorite?
The IUPAC name of butan-2-yl thiohypochlorite (CID 14116472) is butan-2-yl thiohypochlorite.
What is the SMILES notation for butan-2-yl thiohypochlorite?
The canonical SMILES for butan-2-yl thiohypochlorite is CCC(C)SCl.
What is the InChIKey of butan-2-yl thiohypochlorite?
The InChIKey is MRMIHBHIFNDPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9ClS/c1-3-4(2)6-5/h4H,3H2,1-2H3.
What are the key properties of butan-2-yl thiohypochlorite?
butan-2-yl thiohypochlorite has a molecular weight of 124.64 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl thiohypochlorite is sourced from PubChem (CID 14116472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).