N,N-diethylethanamine;ethanethiol

C8H21NS — CID 15646907

IUPACN,N-diethylethanamine;ethanethiol
SMILESCCN(CC)CC.CCS
InChIInChI=1S/C6H15N.C2H6S/c1-4-7(5-2)6-3;1-2-3/h4-6H2,1-3H3;3H,2H2,1H3
InChIKeyPCYOFQMJZBKBMI-UHFFFAOYSA-N
MW163.33 g/mol
LogP2.28
Rot. Bonds3

About N,N-diethylethanamine;ethanethiol

N,N-diethylethanamine;ethanethiol (PubChem CID 15646907) has the molecular formula C8H21NS and a molecular weight of 163.33 g/mol. Its IUPAC name is N,N-diethylethanamine;ethanethiol.

Molecular Properties

Compound NameN,N-diethylethanamine;ethanethiol
PubChem CID15646907
Molecular FormulaC8H21NS
Molecular Weight163.33 g/mol
Exact Mass163.14
IUPAC NameN,N-diethylethanamine;ethanethiol
SMILESCCN(CC)CC.CCS
InChIInChI=1S/C6H15N.C2H6S/c1-4-7(5-2)6-3;1-2-3/h4-6H2,1-3H3;3H,2H2,1H3
InChIKeyPCYOFQMJZBKBMI-UHFFFAOYSA-N
XLogP2.28
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.33
LogP ≤ 52.28
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 N,N-diethylethanamine;ethanethiol?
The IUPAC name of N,N-diethylethanamine;ethanethiol (CID 15646907) is N,N-diethylethanamine;ethanethiol.
What is the SMILES notation for N,N-diethylethanamine;ethanethiol?
The canonical SMILES for N,N-diethylethanamine;ethanethiol is CCN(CC)CC.CCS.
What is the InChIKey of N,N-diethylethanamine;ethanethiol?
The InChIKey is PCYOFQMJZBKBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N.C2H6S/c1-4-7(5-2)6-3;1-2-3/h4-6H2,1-3H3;3H,2H2,1H3.
What are the key properties of N,N-diethylethanamine;ethanethiol?
N,N-diethylethanamine;ethanethiol has a molecular weight of 163.33 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;ethanethiol is sourced from PubChem (CID 15646907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).