(1-hydroxy-3,3-dimethyl-1-sulfanylbutan-2-yl) thiohypochlorite

C6H13ClOS2 — CID 155160498

IUPAC(1-hydroxy-3,3-dimethyl-1-sulfanylbutan-2-yl) thiohypochlorite
SMILESCC(C)(C)C(SCl)C(O)S
InChIInChI=1S/C6H13ClOS2/c1-6(2,3)4(10-7)5(8)9/h4-5,8-9H,1-3H3
InChIKeyRHLSYVGNYKANGQ-UHFFFAOYSA-N
MW200.76 g/mol
LogP2.54
Rot. Bonds2

About (1-hydroxy-3,3-dimethyl-1-sulfanylbutan-2-yl) thiohypochlorite

(1-hydroxy-3,3-dimethyl-1-sulfanylbutan-2-yl) thiohypochlorite (PubChem CID 155160498) has the molecular formula C6H13ClOS2 and a molecular weight of 200.76 g/mol. Its IUPAC name is (1-hydroxy-3,3-dimethyl-1-sulfanylbutan-2-yl) thiohypochlorite.

Molecular Properties

Compound Name(1-hydroxy-3,3-dimethyl-1-sulfanylbutan-2-yl) thiohypochlorite
PubChem CID155160498
Molecular FormulaC6H13ClOS2
Molecular Weight200.76 g/mol
Exact Mass200.01
IUPAC Name(1-hydroxy-3,3-dimethyl-1-sulfanylbutan-2-yl) thiohypochlorite
SMILESCC(C)(C)C(SCl)C(O)S
InChIInChI=1S/C6H13ClOS2/c1-6(2,3)4(10-7)5(8)9/h4-5,8-9H,1-3H3
InChIKeyRHLSYVGNYKANGQ-UHFFFAOYSA-N
XLogP2.54
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.76
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-3,3-dimethyl-1-sulfanylbutan-2-yl) thiohypochlorite?
The IUPAC name of (1-hydroxy-3,3-dimethyl-1-sulfanylbutan-2-yl) thiohypochlorite (CID 155160498) is (1-hydroxy-3,3-dimethyl-1-sulfanylbutan-2-yl) thiohypochlorite.
What is the SMILES notation for (1-hydroxy-3,3-dimethyl-1-sulfanylbutan-2-yl) thiohypochlorite?
The canonical SMILES for (1-hydroxy-3,3-dimethyl-1-sulfanylbutan-2-yl) thiohypochlorite is CC(C)(C)C(SCl)C(O)S.
What is the InChIKey of (1-hydroxy-3,3-dimethyl-1-sulfanylbutan-2-yl) thiohypochlorite?
The InChIKey is RHLSYVGNYKANGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13ClOS2/c1-6(2,3)4(10-7)5(8)9/h4-5,8-9H,1-3H3.
What are the key properties of (1-hydroxy-3,3-dimethyl-1-sulfanylbutan-2-yl) thiohypochlorite?
(1-hydroxy-3,3-dimethyl-1-sulfanylbutan-2-yl) thiohypochlorite has a molecular weight of 200.76 g/mol, XLogP of 2.54, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-3,3-dimethyl-1-sulfanylbutan-2-yl) thiohypochlorite is sourced from PubChem (CID 155160498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).