2-(3-chloropropylsulfanyl)-N,N-diethylethanamine

C9H20ClNS — CID 14914971

IUPAC2-(3-chloropropylsulfanyl)-N,N-diethylethanamine
SMILESCCN(CC)CCSCCCCl
InChIInChI=1S/C9H20ClNS/c1-3-11(4-2)7-9-12-8-5-6-10/h3-9H2,1-2H3
InChIKeyMMQTYMKDQVSYQZ-UHFFFAOYSA-N
MW209.79 g/mol
LogP2.69
Rot. Bonds8

About 2-(3-chloropropylsulfanyl)-N,N-diethylethanamine

2-(3-chloropropylsulfanyl)-N,N-diethylethanamine (PubChem CID 14914971) has the molecular formula C9H20ClNS and a molecular weight of 209.79 g/mol. Its IUPAC name is 2-(3-chloropropylsulfanyl)-N,N-diethylethanamine.

Molecular Properties

Compound Name2-(3-chloropropylsulfanyl)-N,N-diethylethanamine
PubChem CID14914971
Molecular FormulaC9H20ClNS
Molecular Weight209.79 g/mol
Exact Mass209.10
IUPAC Name2-(3-chloropropylsulfanyl)-N,N-diethylethanamine
SMILESCCN(CC)CCSCCCCl
InChIInChI=1S/C9H20ClNS/c1-3-11(4-2)7-9-12-8-5-6-10/h3-9H2,1-2H3
InChIKeyMMQTYMKDQVSYQZ-UHFFFAOYSA-N
XLogP2.69
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.79
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(3-Chloropropylsulfanyl)ethyl]thiomorpholine
CID 458565
2-(4-Chloroethyl-thio)-triethyl-amine hydrochloride
CID 129716029
Methylbis(beta-chloroethylthioethyl)amine
CID 45201
2-(2-chloroethylsulfanyl)-N,N-diethylethanamine
CID 15680720
3-(3-chloropropylsulfanyl)-N,N-diethylpropan-1-amine
CID 20491507
N-[2-(2-chloroethylsulfanyl)ethyl]-N-methylpropan-1-amine
CID 60081028
3-chloro-N,N-diethyl-1-propylsulfanylpropan-1-amine
CID 145798651
1-chloro-3-[3-chloro-2-[2-chloroethyl(methyl)amino]propyl]sulfanyl-N-(2-chloroethyl)-N-methylpropan-2-amine
CID 145803129
2-chloro-3-ethylsulfanyl-N,N-dipropylpropan-1-amine
CID 154129046
N-(3-chloropropyl)-N-methyl-3-methylsulfanylpropan-1-amine
CID 156563319
CID 458566
CID 458566
2-(1-Chloroethylsulfanyl)ethyl-trimethylazanium
CID 3026440

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloropropylsulfanyl)-N,N-diethylethanamine?
The IUPAC name of 2-(3-chloropropylsulfanyl)-N,N-diethylethanamine (CID 14914971) is 2-(3-chloropropylsulfanyl)-N,N-diethylethanamine.
What is the SMILES notation for 2-(3-chloropropylsulfanyl)-N,N-diethylethanamine?
The canonical SMILES for 2-(3-chloropropylsulfanyl)-N,N-diethylethanamine is CCN(CC)CCSCCCCl.
What is the InChIKey of 2-(3-chloropropylsulfanyl)-N,N-diethylethanamine?
The InChIKey is MMQTYMKDQVSYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20ClNS/c1-3-11(4-2)7-9-12-8-5-6-10/h3-9H2,1-2H3.
What are the key properties of 2-(3-chloropropylsulfanyl)-N,N-diethylethanamine?
2-(3-chloropropylsulfanyl)-N,N-diethylethanamine has a molecular weight of 209.79 g/mol, XLogP of 2.69, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloropropylsulfanyl)-N,N-diethylethanamine is sourced from PubChem (CID 14914971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).