2-(diethylaminomethyl)hexane-1-thiol

C11H25NS — CID 23362425

IUPAC2-(diethylaminomethyl)hexane-1-thiol
SMILESCCCCC(CS)CN(CC)CC
InChIInChI=1S/C11H25NS/c1-4-7-8-11(10-13)9-12(5-2)6-3/h11,13H,4-10H2,1-3H3
InChIKeyCZBQFMZNDJGDNN-UHFFFAOYSA-N
MW203.39 g/mol
LogP3.06
Rot. Bonds8

About 2-(diethylaminomethyl)hexane-1-thiol

2-(diethylaminomethyl)hexane-1-thiol (PubChem CID 23362425) has the molecular formula C11H25NS and a molecular weight of 203.39 g/mol. Its IUPAC name is 2-(diethylaminomethyl)hexane-1-thiol.

Molecular Properties

Compound Name2-(diethylaminomethyl)hexane-1-thiol
PubChem CID23362425
Molecular FormulaC11H25NS
Molecular Weight203.39 g/mol
Exact Mass203.17
IUPAC Name2-(diethylaminomethyl)hexane-1-thiol
SMILESCCCCC(CS)CN(CC)CC
InChIInChI=1S/C11H25NS/c1-4-7-8-11(10-13)9-12(5-2)6-3/h11,13H,4-10H2,1-3H3
InChIKeyCZBQFMZNDJGDNN-UHFFFAOYSA-N
XLogP3.06
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.39
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylaminomethyl)hexane-1-thiol?
The IUPAC name of 2-(diethylaminomethyl)hexane-1-thiol (CID 23362425) is 2-(diethylaminomethyl)hexane-1-thiol.
What is the SMILES notation for 2-(diethylaminomethyl)hexane-1-thiol?
The canonical SMILES for 2-(diethylaminomethyl)hexane-1-thiol is CCCCC(CS)CN(CC)CC.
What is the InChIKey of 2-(diethylaminomethyl)hexane-1-thiol?
The InChIKey is CZBQFMZNDJGDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25NS/c1-4-7-8-11(10-13)9-12(5-2)6-3/h11,13H,4-10H2,1-3H3.
What are the key properties of 2-(diethylaminomethyl)hexane-1-thiol?
2-(diethylaminomethyl)hexane-1-thiol has a molecular weight of 203.39 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylaminomethyl)hexane-1-thiol is sourced from PubChem (CID 23362425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).