2,2-dimethyl-3,3-bis(sulfanyl)propanoyl chloride

C5H9ClOS2 — CID 88847380

IUPAC2,2-dimethyl-3,3-bis(sulfanyl)propanoyl chloride
SMILESCC(C)(C(=O)Cl)C(S)S
InChIInChI=1S/C5H9ClOS2/c1-5(2,3(6)7)4(8)9/h4,8-9H,1-2H3
InChIKeyNLIRTYCIKBBDIV-UHFFFAOYSA-N
MW184.71 g/mol
LogP1.96
Rot. Bonds2

About 2,2-dimethyl-3,3-bis(sulfanyl)propanoyl chloride

2,2-dimethyl-3,3-bis(sulfanyl)propanoyl chloride (PubChem CID 88847380) has the molecular formula C5H9ClOS2 and a molecular weight of 184.71 g/mol. Its IUPAC name is 2,2-dimethyl-3,3-bis(sulfanyl)propanoyl chloride.

Molecular Properties

Compound Name2,2-dimethyl-3,3-bis(sulfanyl)propanoyl chloride
PubChem CID88847380
Molecular FormulaC5H9ClOS2
Molecular Weight184.71 g/mol
Exact Mass183.98
IUPAC Name2,2-dimethyl-3,3-bis(sulfanyl)propanoyl chloride
SMILESCC(C)(C(=O)Cl)C(S)S
InChIInChI=1S/C5H9ClOS2/c1-5(2,3(6)7)4(8)9/h4,8-9H,1-2H3
InChIKeyNLIRTYCIKBBDIV-UHFFFAOYSA-N
XLogP1.96
TPSA17.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.71
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'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 2,2-dimethyl-3,3-bis(sulfanyl)propanoyl chloride?
The IUPAC name of 2,2-dimethyl-3,3-bis(sulfanyl)propanoyl chloride (CID 88847380) is 2,2-dimethyl-3,3-bis(sulfanyl)propanoyl chloride.
What is the SMILES notation for 2,2-dimethyl-3,3-bis(sulfanyl)propanoyl chloride?
The canonical SMILES for 2,2-dimethyl-3,3-bis(sulfanyl)propanoyl chloride is CC(C)(C(=O)Cl)C(S)S.
What is the InChIKey of 2,2-dimethyl-3,3-bis(sulfanyl)propanoyl chloride?
The InChIKey is NLIRTYCIKBBDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClOS2/c1-5(2,3(6)7)4(8)9/h4,8-9H,1-2H3.
What are the key properties of 2,2-dimethyl-3,3-bis(sulfanyl)propanoyl chloride?
2,2-dimethyl-3,3-bis(sulfanyl)propanoyl chloride has a molecular weight of 184.71 g/mol, XLogP of 1.96, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3,3-bis(sulfanyl)propanoyl chloride is sourced from PubChem (CID 88847380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).