4-(hydroxymethyl)-5,5-bis(sulfanyl)pentan-2-one

C6H12O2S2 — CID 57081384

IUPAC4-(hydroxymethyl)-5,5-bis(sulfanyl)pentan-2-one
SMILESCC(=O)CC(CO)C(S)S
InChIInChI=1S/C6H12O2S2/c1-4(8)2-5(3-7)6(9)10/h5-7,9-10H,2-3H2,1H3
InChIKeyJRBGTACIQCUTOO-UHFFFAOYSA-N
MW180.29 g/mol
LogP0.76
Rot. Bonds4

About 4-(hydroxymethyl)-5,5-bis(sulfanyl)pentan-2-one

4-(hydroxymethyl)-5,5-bis(sulfanyl)pentan-2-one (PubChem CID 57081384) has the molecular formula C6H12O2S2 and a molecular weight of 180.29 g/mol. Its IUPAC name is 4-(hydroxymethyl)-5,5-bis(sulfanyl)pentan-2-one.

Molecular Properties

Compound Name4-(hydroxymethyl)-5,5-bis(sulfanyl)pentan-2-one
PubChem CID57081384
Molecular FormulaC6H12O2S2
Molecular Weight180.29 g/mol
Exact Mass180.03
IUPAC Name4-(hydroxymethyl)-5,5-bis(sulfanyl)pentan-2-one
SMILESCC(=O)CC(CO)C(S)S
InChIInChI=1S/C6H12O2S2/c1-4(8)2-5(3-7)6(9)10/h5-7,9-10H,2-3H2,1H3
InChIKeyJRBGTACIQCUTOO-UHFFFAOYSA-N
XLogP0.76
TPSA37.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 4-(hydroxymethyl)-5,5-bis(sulfanyl)pentan-2-one?
The IUPAC name of 4-(hydroxymethyl)-5,5-bis(sulfanyl)pentan-2-one (CID 57081384) is 4-(hydroxymethyl)-5,5-bis(sulfanyl)pentan-2-one.
What is the SMILES notation for 4-(hydroxymethyl)-5,5-bis(sulfanyl)pentan-2-one?
The canonical SMILES for 4-(hydroxymethyl)-5,5-bis(sulfanyl)pentan-2-one is CC(=O)CC(CO)C(S)S.
What is the InChIKey of 4-(hydroxymethyl)-5,5-bis(sulfanyl)pentan-2-one?
The InChIKey is JRBGTACIQCUTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2S2/c1-4(8)2-5(3-7)6(9)10/h5-7,9-10H,2-3H2,1H3.
What are the key properties of 4-(hydroxymethyl)-5,5-bis(sulfanyl)pentan-2-one?
4-(hydroxymethyl)-5,5-bis(sulfanyl)pentan-2-one has a molecular weight of 180.29 g/mol, XLogP of 0.76, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-5,5-bis(sulfanyl)pentan-2-one is sourced from PubChem (CID 57081384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).