1-(1,3-dithiol-4-yl)butane-1,2,3,4-tetrol

C7H12O4S2 — CID 141171917

IUPAC1-(1,3-dithiol-4-yl)butane-1,2,3,4-tetrol
SMILESOCC(O)C(O)C(O)C1=CSCS1
InChIInChI=1S/C7H12O4S2/c8-1-4(9)6(10)7(11)5-2-12-3-13-5/h2,4,6-11H,1,3H2
InChIKeyKMKZHHLMOKEVFC-UHFFFAOYSA-N
MW224.30 g/mol
LogP-0.66
Rot. Bonds4

About 1-(1,3-dithiol-4-yl)butane-1,2,3,4-tetrol

1-(1,3-dithiol-4-yl)butane-1,2,3,4-tetrol (PubChem CID 141171917) has the molecular formula C7H12O4S2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 1-(1,3-dithiol-4-yl)butane-1,2,3,4-tetrol.

Molecular Properties

Compound Name1-(1,3-dithiol-4-yl)butane-1,2,3,4-tetrol
PubChem CID141171917
Molecular FormulaC7H12O4S2
Molecular Weight224.30 g/mol
Exact Mass224.02
IUPAC Name1-(1,3-dithiol-4-yl)butane-1,2,3,4-tetrol
SMILESOCC(O)C(O)C(O)C1=CSCS1
InChIInChI=1S/C7H12O4S2/c8-1-4(9)6(10)7(11)5-2-12-3-13-5/h2,4,6-11H,1,3H2
InChIKeyKMKZHHLMOKEVFC-UHFFFAOYSA-N
XLogP-0.66
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 5-0.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dithiol-4-yl)butane-1,2,3,4-tetrol?
The IUPAC name of 1-(1,3-dithiol-4-yl)butane-1,2,3,4-tetrol (CID 141171917) is 1-(1,3-dithiol-4-yl)butane-1,2,3,4-tetrol.
What is the SMILES notation for 1-(1,3-dithiol-4-yl)butane-1,2,3,4-tetrol?
The canonical SMILES for 1-(1,3-dithiol-4-yl)butane-1,2,3,4-tetrol is OCC(O)C(O)C(O)C1=CSCS1.
What is the InChIKey of 1-(1,3-dithiol-4-yl)butane-1,2,3,4-tetrol?
The InChIKey is KMKZHHLMOKEVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4S2/c8-1-4(9)6(10)7(11)5-2-12-3-13-5/h2,4,6-11H,1,3H2.
What are the key properties of 1-(1,3-dithiol-4-yl)butane-1,2,3,4-tetrol?
1-(1,3-dithiol-4-yl)butane-1,2,3,4-tetrol has a molecular weight of 224.30 g/mol, XLogP of -0.66, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dithiol-4-yl)butane-1,2,3,4-tetrol is sourced from PubChem (CID 141171917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).