1,4-thiazocane

C6H13NS — CID 22566314

IUPAC1,4-thiazocane
SMILESC1CCSCCNC1
InChIInChI=1S/C6H13NS/c1-2-5-8-6-4-7-3-1/h7H,1-6H2
InChIKeyGNQDKMKXZAJWMZ-UHFFFAOYSA-N
MW131.24 g/mol
LogP1.10
Rot. Bonds

About 1,4-thiazocane

1,4-thiazocane (PubChem CID 22566314) has the molecular formula C6H13NS and a molecular weight of 131.24 g/mol. Its IUPAC name is 1,4-thiazocane.

Molecular Properties

Compound Name1,4-thiazocane
PubChem CID22566314
Molecular FormulaC6H13NS
Molecular Weight131.24 g/mol
Exact Mass131.08
IUPAC Name1,4-thiazocane
SMILESC1CCSCCNC1
InChIInChI=1S/C6H13NS/c1-2-5-8-6-4-7-3-1/h7H,1-6H2
InChIKeyGNQDKMKXZAJWMZ-UHFFFAOYSA-N
XLogP1.10
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.24
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,4-thiazocane?
The IUPAC name of 1,4-thiazocane (CID 22566314) is 1,4-thiazocane.
What is the SMILES notation for 1,4-thiazocane?
The canonical SMILES for 1,4-thiazocane is C1CCSCCNC1.
What is the InChIKey of 1,4-thiazocane?
The InChIKey is GNQDKMKXZAJWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NS/c1-2-5-8-6-4-7-3-1/h7H,1-6H2.
What are the key properties of 1,4-thiazocane?
1,4-thiazocane has a molecular weight of 131.24 g/mol, XLogP of 1.10, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-thiazocane is sourced from PubChem (CID 22566314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).