2-(3,7-dimethyloct-6-enylsulfanyl)-N,N-diethylethanamine

C16H33NS — CID 117060212

IUPAC2-(3,7-dimethyloct-6-enylsulfanyl)-N,N-diethylethanamine
SMILESCCN(CC)CCSCCC(C)CCC=C(C)C
InChIInChI=1S/C16H33NS/c1-6-17(7-2)12-14-18-13-11-16(5)10-8-9-15(3)4/h9,16H,6-8,10-14H2,1-5H3
InChIKeyQLEXCBOEYHEBCN-UHFFFAOYSA-N
MW271.51 g/mol
LogP4.83
Rot. Bonds11

About 2-(3,7-dimethyloct-6-enylsulfanyl)-N,N-diethylethanamine

2-(3,7-dimethyloct-6-enylsulfanyl)-N,N-diethylethanamine (PubChem CID 117060212) has the molecular formula C16H33NS and a molecular weight of 271.51 g/mol. Its IUPAC name is 2-(3,7-dimethyloct-6-enylsulfanyl)-N,N-diethylethanamine.

Molecular Properties

Compound Name2-(3,7-dimethyloct-6-enylsulfanyl)-N,N-diethylethanamine
PubChem CID117060212
Molecular FormulaC16H33NS
Molecular Weight271.51 g/mol
Exact Mass271.23
IUPAC Name2-(3,7-dimethyloct-6-enylsulfanyl)-N,N-diethylethanamine
SMILESCCN(CC)CCSCCC(C)CCC=C(C)C
InChIInChI=1S/C16H33NS/c1-6-17(7-2)12-14-18-13-11-16(5)10-8-9-15(3)4/h9,16H,6-8,10-14H2,1-5H3
InChIKeyQLEXCBOEYHEBCN-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'}

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Related Compounds

N,N-Diethyl-2-{[2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-yl]sulfanyl}ethan-1-amine
CID 338090
2-(3,7-dimethylocta-2,6-dienylsulfanyl)-N,N-diethylethanamine
CID 163825937
2-[cyclohepta-1,3,5,6-tetraen-1-yl-(4-hexylcyclohexa-2,4-dien-1-yl)methyl]sulfanyl-N,N-dimethylethanamine
CID 166884924
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
3-(2,6-dimethylhept-5-enylsulfanyl)-N,N-diethylpropan-1-amine
CID 110177234
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-[(2Z)-3,7-dimethylocta-2,6-dienyl]sulfanyl-N,N-diethylethanamine
CID 117060390
3-(2,5-dimethyl-2,3-dihydrothiophen-3-yl)-N,N-dimethylpropan-1-amine
CID 170867123

Frequently Asked Questions

What is the IUPAC name of 2-(3,7-dimethyloct-6-enylsulfanyl)-N,N-diethylethanamine?
The IUPAC name of 2-(3,7-dimethyloct-6-enylsulfanyl)-N,N-diethylethanamine (CID 117060212) is 2-(3,7-dimethyloct-6-enylsulfanyl)-N,N-diethylethanamine.
What is the SMILES notation for 2-(3,7-dimethyloct-6-enylsulfanyl)-N,N-diethylethanamine?
The canonical SMILES for 2-(3,7-dimethyloct-6-enylsulfanyl)-N,N-diethylethanamine is CCN(CC)CCSCCC(C)CCC=C(C)C.
What is the InChIKey of 2-(3,7-dimethyloct-6-enylsulfanyl)-N,N-diethylethanamine?
The InChIKey is QLEXCBOEYHEBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33NS/c1-6-17(7-2)12-14-18-13-11-16(5)10-8-9-15(3)4/h9,16H,6-8,10-14H2,1-5H3.
What are the key properties of 2-(3,7-dimethyloct-6-enylsulfanyl)-N,N-diethylethanamine?
2-(3,7-dimethyloct-6-enylsulfanyl)-N,N-diethylethanamine 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 2-(3,7-dimethyloct-6-enylsulfanyl)-N,N-diethylethanamine is sourced from PubChem (CID 117060212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).