3,3,5-trimethyl-4-(methylamino)hexane-1-thiol

C10H23NS — CID 167284819

IUPAC3,3,5-trimethyl-4-(methylamino)hexane-1-thiol
SMILESCNC(C(C)C)C(C)(C)CCS
InChIInChI=1S/C10H23NS/c1-8(2)9(11-5)10(3,4)6-7-12/h8-9,11-12H,6-7H2,1-5H3
InChIKeyLQAAOBSHLJSABG-UHFFFAOYSA-N
MW189.37 g/mol
LogP2.58
Rot. Bonds5

About 3,3,5-trimethyl-4-(methylamino)hexane-1-thiol

3,3,5-trimethyl-4-(methylamino)hexane-1-thiol (PubChem CID 167284819) has the molecular formula C10H23NS and a molecular weight of 189.37 g/mol. Its IUPAC name is 3,3,5-trimethyl-4-(methylamino)hexane-1-thiol.

Molecular Properties

Compound Name3,3,5-trimethyl-4-(methylamino)hexane-1-thiol
PubChem CID167284819
Molecular FormulaC10H23NS
Molecular Weight189.37 g/mol
Exact Mass189.16
IUPAC Name3,3,5-trimethyl-4-(methylamino)hexane-1-thiol
SMILESCNC(C(C)C)C(C)(C)CCS
InChIInChI=1S/C10H23NS/c1-8(2)9(11-5)10(3,4)6-7-12/h8-9,11-12H,6-7H2,1-5H3
InChIKeyLQAAOBSHLJSABG-UHFFFAOYSA-N
XLogP2.58
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.37
LogP ≤ 52.58
H-Bond Donors ≤ 52
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 3,3,5-trimethyl-4-(methylamino)hexane-1-thiol?
The IUPAC name of 3,3,5-trimethyl-4-(methylamino)hexane-1-thiol (CID 167284819) is 3,3,5-trimethyl-4-(methylamino)hexane-1-thiol.
What is the SMILES notation for 3,3,5-trimethyl-4-(methylamino)hexane-1-thiol?
The canonical SMILES for 3,3,5-trimethyl-4-(methylamino)hexane-1-thiol is CNC(C(C)C)C(C)(C)CCS.
What is the InChIKey of 3,3,5-trimethyl-4-(methylamino)hexane-1-thiol?
The InChIKey is LQAAOBSHLJSABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23NS/c1-8(2)9(11-5)10(3,4)6-7-12/h8-9,11-12H,6-7H2,1-5H3.
What are the key properties of 3,3,5-trimethyl-4-(methylamino)hexane-1-thiol?
3,3,5-trimethyl-4-(methylamino)hexane-1-thiol has a molecular weight of 189.37 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5-trimethyl-4-(methylamino)hexane-1-thiol is sourced from PubChem (CID 167284819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).