4,5-dihydroxy-1,1-bis(sulfanyl)hexan-2-one

C6H12O3S2 — CID 142967324

IUPAC4,5-dihydroxy-1,1-bis(sulfanyl)hexan-2-one
SMILESCC(O)C(O)CC(=O)C(S)S
InChIInChI=1S/C6H12O3S2/c1-3(7)4(8)2-5(9)6(10)11/h3-4,6-8,10-11H,2H2,1H3
InChIKeyMAVLSRIEGSWHOH-UHFFFAOYSA-N
MW196.29 g/mol
LogP-0.13
Rot. Bonds4

About 4,5-dihydroxy-1,1-bis(sulfanyl)hexan-2-one

4,5-dihydroxy-1,1-bis(sulfanyl)hexan-2-one (PubChem CID 142967324) has the molecular formula C6H12O3S2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 4,5-dihydroxy-1,1-bis(sulfanyl)hexan-2-one.

Molecular Properties

Compound Name4,5-dihydroxy-1,1-bis(sulfanyl)hexan-2-one
PubChem CID142967324
Molecular FormulaC6H12O3S2
Molecular Weight196.29 g/mol
Exact Mass196.02
IUPAC Name4,5-dihydroxy-1,1-bis(sulfanyl)hexan-2-one
SMILESCC(O)C(O)CC(=O)C(S)S
InChIInChI=1S/C6H12O3S2/c1-3(7)4(8)2-5(9)6(10)11/h3-4,6-8,10-11H,2H2,1H3
InChIKeyMAVLSRIEGSWHOH-UHFFFAOYSA-N
XLogP-0.13
TPSA57.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 5-0.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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Related Compounds

(4R,5R)-4,5-dihydroxy-2-oxohexanoic acid
CID 5459929
5-hydroxy-2,6,7-trimethyloctan-3-one
CID 157142869
4,5-dihydroxy-1-methoxyhexan-2-one
CID 54489389
ethyl (4S)-3,4-dihydroxypentanoate
CID 156690497
5,6-dihydroxy-2,3-dimethylhept-2-enoic acid
CID 91255749
5-hydroxy-2-methylhexan-3-one
CID 536853
(2S,5S)-5-methyl-2-sulfanylheptan-4-one
CID 129391433
2-oxo-4-sulfanylpentanoic acid
CID 88696921
ethane-1,2-diol;tris(3-sulfanylbutanoic acid)
CID 175745921
2-sulfanylacetic acid;1-sulfanylethanol
CID 87683546
(2R,3R)-butane-1,2,3-triol
CID 6398419
N-(2,3-dihydroxybutyl)acetamide
CID 91533638

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-1,1-bis(sulfanyl)hexan-2-one?
The IUPAC name of 4,5-dihydroxy-1,1-bis(sulfanyl)hexan-2-one (CID 142967324) is 4,5-dihydroxy-1,1-bis(sulfanyl)hexan-2-one.
What is the SMILES notation for 4,5-dihydroxy-1,1-bis(sulfanyl)hexan-2-one?
The canonical SMILES for 4,5-dihydroxy-1,1-bis(sulfanyl)hexan-2-one is CC(O)C(O)CC(=O)C(S)S.
What is the InChIKey of 4,5-dihydroxy-1,1-bis(sulfanyl)hexan-2-one?
The InChIKey is MAVLSRIEGSWHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3S2/c1-3(7)4(8)2-5(9)6(10)11/h3-4,6-8,10-11H,2H2,1H3.
What are the key properties of 4,5-dihydroxy-1,1-bis(sulfanyl)hexan-2-one?
4,5-dihydroxy-1,1-bis(sulfanyl)hexan-2-one has a molecular weight of 196.29 g/mol, XLogP of -0.13, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-1,1-bis(sulfanyl)hexan-2-one is sourced from PubChem (CID 142967324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).