2,2-dimethyl-3,3-bis(sulfanyl)propanal

C5H10OS2 — CID 15491845

IUPAC2,2-dimethyl-3,3-bis(sulfanyl)propanal
SMILESCC(C)(C=O)C(S)S
InChIInChI=1S/C5H10OS2/c1-5(2,3-6)4(7)8/h3-4,7-8H,1-2H3
InChIKeyFPIKMRWGAMRURJ-UHFFFAOYSA-N
MW150.27 g/mol
LogP1.40
Rot. Bonds2

About 2,2-dimethyl-3,3-bis(sulfanyl)propanal

2,2-dimethyl-3,3-bis(sulfanyl)propanal (PubChem CID 15491845) has the molecular formula C5H10OS2 and a molecular weight of 150.27 g/mol. Its IUPAC name is 2,2-dimethyl-3,3-bis(sulfanyl)propanal.

Molecular Properties

Compound Name2,2-dimethyl-3,3-bis(sulfanyl)propanal
PubChem CID15491845
Molecular FormulaC5H10OS2
Molecular Weight150.27 g/mol
Exact Mass150.02
IUPAC Name2,2-dimethyl-3,3-bis(sulfanyl)propanal
SMILESCC(C)(C=O)C(S)S
InChIInChI=1S/C5H10OS2/c1-5(2,3-6)4(7)8/h3-4,7-8H,1-2H3
InChIKeyFPIKMRWGAMRURJ-UHFFFAOYSA-N
XLogP1.40
TPSA17.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.27
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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)propanal?
The IUPAC name of 2,2-dimethyl-3,3-bis(sulfanyl)propanal (CID 15491845) is 2,2-dimethyl-3,3-bis(sulfanyl)propanal.
What is the SMILES notation for 2,2-dimethyl-3,3-bis(sulfanyl)propanal?
The canonical SMILES for 2,2-dimethyl-3,3-bis(sulfanyl)propanal is CC(C)(C=O)C(S)S.
What is the InChIKey of 2,2-dimethyl-3,3-bis(sulfanyl)propanal?
The InChIKey is FPIKMRWGAMRURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10OS2/c1-5(2,3-6)4(7)8/h3-4,7-8H,1-2H3.
What are the key properties of 2,2-dimethyl-3,3-bis(sulfanyl)propanal?
2,2-dimethyl-3,3-bis(sulfanyl)propanal has a molecular weight of 150.27 g/mol, XLogP of 1.40, 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)propanal is sourced from PubChem (CID 15491845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).