3-(2,6-dimethylhept-5-enylsulfanyl)-N,N-diethylpropan-1-amine

C16H33NS — CID 110177234

IUPAC3-(2,6-dimethylhept-5-enylsulfanyl)-N,N-diethylpropan-1-amine
SMILESCCN(CC)CCCSCC(C)CCC=C(C)C
InChIInChI=1S/C16H33NS/c1-6-17(7-2)12-9-13-18-14-16(5)11-8-10-15(3)4/h10,16H,6-9,11-14H2,1-5H3
InChIKeyXWYQOAXUQBJJRK-UHFFFAOYSA-N
MW271.51 g/mol
LogP4.83
Rot. Bonds11

About 3-(2,6-dimethylhept-5-enylsulfanyl)-N,N-diethylpropan-1-amine

3-(2,6-dimethylhept-5-enylsulfanyl)-N,N-diethylpropan-1-amine (PubChem CID 110177234) has the molecular formula C16H33NS and a molecular weight of 271.51 g/mol. Its IUPAC name is 3-(2,6-dimethylhept-5-enylsulfanyl)-N,N-diethylpropan-1-amine.

Molecular Properties

Compound Name3-(2,6-dimethylhept-5-enylsulfanyl)-N,N-diethylpropan-1-amine
PubChem CID110177234
Molecular FormulaC16H33NS
Molecular Weight271.51 g/mol
Exact Mass271.23
IUPAC Name3-(2,6-dimethylhept-5-enylsulfanyl)-N,N-diethylpropan-1-amine
SMILESCCN(CC)CCCSCC(C)CCC=C(C)C
InChIInChI=1S/C16H33NS/c1-6-17(7-2)12-9-13-18-14-16(5)11-8-10-15(3)4/h10,16H,6-9,11-14H2,1-5H3
InChIKeyXWYQOAXUQBJJRK-UHFFFAOYSA-N
XLogP4.83
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.51
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(2,6-dimethylhept-5-enylsulfanyl)-N,N-diethylpropan-1-amine with MolForge

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Launch Full Analysis

Related Compounds

8-Diethylamino-4-butylthio-3-octene
CID 85898461
N,N-Diethyl-2-{[2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-yl]sulfanyl}ethan-1-amine
CID 338090
(5Z,7Z)-5-ethenyl-N-ethyl-2,8-dimethyl-N-[3-[methyl(methylidene)-lambda4-sulfanyl]propyl]deca-5,7,9-trien-1-amine
CID 141775072
2-(3,7-dimethylocta-2,6-dienylsulfanyl)-N,N-diethylethanamine
CID 163825937
ethyl-[2-[(Z)-hex-2-en-3-yl]sulfanylethyl]-dipropylazanium
CID 166750025
Ethyl-[2-[(6-methylcyclohexa-2,4-dien-1-yl)methylsulfanyl]ethyl]-dipropylazanium
CID 170124740
2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-N,N-diethylethanamine
CID 110176982
2-(3,7-dimethylocta-1,6-dien-3-ylsulfanyl)-N,N-diethylethanamine
CID 110177222
2-(3,7-dimethyloct-6-enylsulfanyl)-N,N-dimethylethanamine
CID 110180527
2-(3,7-dimethylocta-1,6-dien-3-ylsulfanyl)-N,N-dimethylethanamine
CID 110180529
2-(3,7-dimethyloct-6-enylsulfanyl)-N,N-diethylethanamine
CID 117060212
2-[(2Z)-3,7-dimethylocta-2,6-dienyl]sulfanyl-N,N-diethylethanamine
CID 117060390

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylhept-5-enylsulfanyl)-N,N-diethylpropan-1-amine?
The IUPAC name of 3-(2,6-dimethylhept-5-enylsulfanyl)-N,N-diethylpropan-1-amine (CID 110177234) is 3-(2,6-dimethylhept-5-enylsulfanyl)-N,N-diethylpropan-1-amine.
What is the SMILES notation for 3-(2,6-dimethylhept-5-enylsulfanyl)-N,N-diethylpropan-1-amine?
The canonical SMILES for 3-(2,6-dimethylhept-5-enylsulfanyl)-N,N-diethylpropan-1-amine is CCN(CC)CCCSCC(C)CCC=C(C)C.
What is the InChIKey of 3-(2,6-dimethylhept-5-enylsulfanyl)-N,N-diethylpropan-1-amine?
The InChIKey is XWYQOAXUQBJJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33NS/c1-6-17(7-2)12-9-13-18-14-16(5)11-8-10-15(3)4/h10,16H,6-9,11-14H2,1-5H3.
What are the key properties of 3-(2,6-dimethylhept-5-enylsulfanyl)-N,N-diethylpropan-1-amine?
3-(2,6-dimethylhept-5-enylsulfanyl)-N,N-diethylpropan-1-amine has a molecular weight of 271.51 g/mol, XLogP of 4.83, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylhept-5-enylsulfanyl)-N,N-diethylpropan-1-amine is sourced from PubChem (CID 110177234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).