bis(1,3-dithian-2-yl)methanol

C9H16OS4 — CID 15195213

IUPACbis(1,3-dithian-2-yl)methanol
SMILESOC(C1SCCCS1)C1SCCCS1
InChIInChI=1S/C9H16OS4/c10-7(8-11-3-1-4-12-8)9-13-5-2-6-14-9/h7-10H,1-6H2
InChIKeyOTMFAGHPNGDYKW-UHFFFAOYSA-N
MW268.49 g/mol
LogP2.74
Rot. Bonds2

About bis(1,3-dithian-2-yl)methanol

bis(1,3-dithian-2-yl)methanol (PubChem CID 15195213) has the molecular formula C9H16OS4 and a molecular weight of 268.49 g/mol. Its IUPAC name is bis(1,3-dithian-2-yl)methanol.

Molecular Properties

Compound Namebis(1,3-dithian-2-yl)methanol
PubChem CID15195213
Molecular FormulaC9H16OS4
Molecular Weight268.49 g/mol
Exact Mass268.01
IUPAC Namebis(1,3-dithian-2-yl)methanol
SMILESOC(C1SCCCS1)C1SCCCS1
InChIInChI=1S/C9H16OS4/c10-7(8-11-3-1-4-12-8)9-13-5-2-6-14-9/h7-10H,1-6H2
InChIKeyOTMFAGHPNGDYKW-UHFFFAOYSA-N
XLogP2.74
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.49
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of bis(1,3-dithian-2-yl)methanol?
The IUPAC name of bis(1,3-dithian-2-yl)methanol (CID 15195213) is bis(1,3-dithian-2-yl)methanol.
What is the SMILES notation for bis(1,3-dithian-2-yl)methanol?
The canonical SMILES for bis(1,3-dithian-2-yl)methanol is OC(C1SCCCS1)C1SCCCS1.
What is the InChIKey of bis(1,3-dithian-2-yl)methanol?
The InChIKey is OTMFAGHPNGDYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS4/c10-7(8-11-3-1-4-12-8)9-13-5-2-6-14-9/h7-10H,1-6H2.
What are the key properties of bis(1,3-dithian-2-yl)methanol?
bis(1,3-dithian-2-yl)methanol has a molecular weight of 268.49 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,3-dithian-2-yl)methanol is sourced from PubChem (CID 15195213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).