thiane

C25H50S5 — CID 175813022

IUPACthiane
SMILESC1CCSCC1.C1CCSCC1.C1CCSCC1.C1CCSCC1.C1CCSCC1
InChIInChI=1S/5C5H10S/c5*1-2-4-6-5-3-1/h5*1-5H2
InChIKeyBYMKISAUSJRJMG-UHFFFAOYSA-N
MW511.01 g/mol
LogP9.52
Rot. Bonds

About thiane

thiane (PubChem CID 175813022) has the molecular formula C25H50S5 and a molecular weight of 511.01 g/mol. Its IUPAC name is thiane.

Molecular Properties

Compound Namethiane
PubChem CID175813022
Molecular FormulaC25H50S5
Molecular Weight511.01 g/mol
Exact Mass510.25
IUPAC Namethiane
SMILESC1CCSCC1.C1CCSCC1.C1CCSCC1.C1CCSCC1.C1CCSCC1
InChIInChI=1S/5C5H10S/c5*1-2-4-6-5-3-1/h5*1-5H2
InChIKeyBYMKISAUSJRJMG-UHFFFAOYSA-N
XLogP9.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.01
LogP ≤ 59.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of thiane?
The IUPAC name of thiane (CID 175813022) is thiane.
What is the SMILES notation for thiane?
The canonical SMILES for thiane is C1CCSCC1.C1CCSCC1.C1CCSCC1.C1CCSCC1.C1CCSCC1.
What is the InChIKey of thiane?
The InChIKey is BYMKISAUSJRJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/5C5H10S/c5*1-2-4-6-5-3-1/h5*1-5H2.
What are the key properties of thiane?
thiane has a molecular weight of 511.01 g/mol, XLogP of 9.52, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for thiane is sourced from PubChem (CID 175813022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).