bis(2-cycloheptylthiepane);hydrate

C26H50OS2 — CID 70353044

IUPACbis(2-cycloheptylthiepane);hydrate
SMILESC1CCCC(C2CCCCCS2)CC1.C1CCCC(C2CCCCCS2)CC1.O
InChIInChI=1S/2C13H24S.H2O/c2*1-2-5-9-12(8-4-1)13-10-6-3-7-11-14-13;/h2*12-13H,1-11H2;1H2
InChIKeyJCEMAHJINLPLIM-UHFFFAOYSA-N
MW442.82 g/mol
LogP8.44
Rot. Bonds2

About bis(2-cycloheptylthiepane);hydrate

bis(2-cycloheptylthiepane);hydrate (PubChem CID 70353044) has the molecular formula C26H50OS2 and a molecular weight of 442.82 g/mol. Its IUPAC name is bis(2-cycloheptylthiepane);hydrate.

Molecular Properties

Compound Namebis(2-cycloheptylthiepane);hydrate
PubChem CID70353044
Molecular FormulaC26H50OS2
Molecular Weight442.82 g/mol
Exact Mass442.33
IUPAC Namebis(2-cycloheptylthiepane);hydrate
SMILESC1CCCC(C2CCCCCS2)CC1.C1CCCC(C2CCCCCS2)CC1.O
InChIInChI=1S/2C13H24S.H2O/c2*1-2-5-9-12(8-4-1)13-10-6-3-7-11-14-13;/h2*12-13H,1-11H2;1H2
InChIKeyJCEMAHJINLPLIM-UHFFFAOYSA-N
XLogP8.44
TPSA31.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.82
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of bis(2-cycloheptylthiepane);hydrate?
The IUPAC name of bis(2-cycloheptylthiepane);hydrate (CID 70353044) is bis(2-cycloheptylthiepane);hydrate.
What is the SMILES notation for bis(2-cycloheptylthiepane);hydrate?
The canonical SMILES for bis(2-cycloheptylthiepane);hydrate is C1CCCC(C2CCCCCS2)CC1.C1CCCC(C2CCCCCS2)CC1.O.
What is the InChIKey of bis(2-cycloheptylthiepane);hydrate?
The InChIKey is JCEMAHJINLPLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H24S.H2O/c2*1-2-5-9-12(8-4-1)13-10-6-3-7-11-14-13;/h2*12-13H,1-11H2;1H2.
What are the key properties of bis(2-cycloheptylthiepane);hydrate?
bis(2-cycloheptylthiepane);hydrate has a molecular weight of 442.82 g/mol, XLogP of 8.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-cycloheptylthiepane);hydrate is sourced from PubChem (CID 70353044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).