(4-ethyldithiolan-4-yl)methanol

C6H12OS2 — CID 118424519

IUPAC(4-ethyldithiolan-4-yl)methanol
SMILESCCC1(CO)CSSC1
InChIInChI=1S/C6H12OS2/c1-2-6(3-7)4-8-9-5-6/h7H,2-5H2,1H3
InChIKeyMDDZBHNHUQKDTN-UHFFFAOYSA-N
MW164.29 g/mol
LogP1.77
Rot. Bonds2

About (4-ethyldithiolan-4-yl)methanol

(4-ethyldithiolan-4-yl)methanol (PubChem CID 118424519) has the molecular formula C6H12OS2 and a molecular weight of 164.29 g/mol. Its IUPAC name is (4-ethyldithiolan-4-yl)methanol.

Molecular Properties

Compound Name(4-ethyldithiolan-4-yl)methanol
PubChem CID118424519
Molecular FormulaC6H12OS2
Molecular Weight164.29 g/mol
Exact Mass164.03
IUPAC Name(4-ethyldithiolan-4-yl)methanol
SMILESCCC1(CO)CSSC1
InChIInChI=1S/C6H12OS2/c1-2-6(3-7)4-8-9-5-6/h7H,2-5H2,1H3
InChIKeyMDDZBHNHUQKDTN-UHFFFAOYSA-N
XLogP1.77
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.29
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-ethyldithiolan-4-yl)methanol?
The IUPAC name of (4-ethyldithiolan-4-yl)methanol (CID 118424519) is (4-ethyldithiolan-4-yl)methanol.
What is the SMILES notation for (4-ethyldithiolan-4-yl)methanol?
The canonical SMILES for (4-ethyldithiolan-4-yl)methanol is CCC1(CO)CSSC1.
What is the InChIKey of (4-ethyldithiolan-4-yl)methanol?
The InChIKey is MDDZBHNHUQKDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12OS2/c1-2-6(3-7)4-8-9-5-6/h7H,2-5H2,1H3.
What are the key properties of (4-ethyldithiolan-4-yl)methanol?
(4-ethyldithiolan-4-yl)methanol has a molecular weight of 164.29 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyldithiolan-4-yl)methanol is sourced from PubChem (CID 118424519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).