5-(2-methylsulfanylethyl)-1,5-thiazocane

C9H19NS2 — CID 123256983

IUPAC5-(2-methylsulfanylethyl)-1,5-thiazocane
SMILESCSCCN1CCCSCCC1
InChIInChI=1S/C9H19NS2/c1-11-9-6-10-4-2-7-12-8-3-5-10/h2-9H2,1H3
InChIKeyWMBQFWIVOVPCFU-UHFFFAOYSA-N
MW205.39 g/mol
LogP2.18
Rot. Bonds3

About 5-(2-methylsulfanylethyl)-1,5-thiazocane

5-(2-methylsulfanylethyl)-1,5-thiazocane (PubChem CID 123256983) has the molecular formula C9H19NS2 and a molecular weight of 205.39 g/mol. Its IUPAC name is 5-(2-methylsulfanylethyl)-1,5-thiazocane.

Molecular Properties

Compound Name5-(2-methylsulfanylethyl)-1,5-thiazocane
PubChem CID123256983
Molecular FormulaC9H19NS2
Molecular Weight205.39 g/mol
Exact Mass205.10
IUPAC Name5-(2-methylsulfanylethyl)-1,5-thiazocane
SMILESCSCCN1CCCSCCC1
InChIInChI=1S/C9H19NS2/c1-11-9-6-10-4-2-7-12-8-3-5-10/h2-9H2,1H3
InChIKeyWMBQFWIVOVPCFU-UHFFFAOYSA-N
XLogP2.18
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.39
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methylsulfanylethyl)-1,5-thiazocane?
The IUPAC name of 5-(2-methylsulfanylethyl)-1,5-thiazocane (CID 123256983) is 5-(2-methylsulfanylethyl)-1,5-thiazocane.
What is the SMILES notation for 5-(2-methylsulfanylethyl)-1,5-thiazocane?
The canonical SMILES for 5-(2-methylsulfanylethyl)-1,5-thiazocane is CSCCN1CCCSCCC1.
What is the InChIKey of 5-(2-methylsulfanylethyl)-1,5-thiazocane?
The InChIKey is WMBQFWIVOVPCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NS2/c1-11-9-6-10-4-2-7-12-8-3-5-10/h2-9H2,1H3.
What are the key properties of 5-(2-methylsulfanylethyl)-1,5-thiazocane?
5-(2-methylsulfanylethyl)-1,5-thiazocane has a molecular weight of 205.39 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylsulfanylethyl)-1,5-thiazocane is sourced from PubChem (CID 123256983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).