2-(3,7-dimethylocta-1,6-dien-3-ylsulfanyl)-N,N-diethylethanamine

C16H31NS — CID 110177222

IUPAC2-(3,7-dimethylocta-1,6-dien-3-ylsulfanyl)-N,N-diethylethanamine
SMILESC=CC(C)(CCC=C(C)C)SCCN(CC)CC
InChIInChI=1S/C16H31NS/c1-7-16(6,12-10-11-15(4)5)18-14-13-17(8-2)9-3/h7,11H,1,8-10,12-14H2,2-6H3
InChIKeyLUOWIYWPKLQMBN-UHFFFAOYSA-N
MW269.50 g/mol
LogP4.75
Rot. Bonds10

About 2-(3,7-dimethylocta-1,6-dien-3-ylsulfanyl)-N,N-diethylethanamine

2-(3,7-dimethylocta-1,6-dien-3-ylsulfanyl)-N,N-diethylethanamine (PubChem CID 110177222) has the molecular formula C16H31NS and a molecular weight of 269.50 g/mol. Its IUPAC name is 2-(3,7-dimethylocta-1,6-dien-3-ylsulfanyl)-N,N-diethylethanamine.

Molecular Properties

Compound Name2-(3,7-dimethylocta-1,6-dien-3-ylsulfanyl)-N,N-diethylethanamine
PubChem CID110177222
Molecular FormulaC16H31NS
Molecular Weight269.50 g/mol
Exact Mass269.22
IUPAC Name2-(3,7-dimethylocta-1,6-dien-3-ylsulfanyl)-N,N-diethylethanamine
SMILESC=CC(C)(CCC=C(C)C)SCCN(CC)CC
InChIInChI=1S/C16H31NS/c1-7-16(6,12-10-11-15(4)5)18-14-13-17(8-2)9-3/h7,11H,1,8-10,12-14H2,2-6H3
InChIKeyLUOWIYWPKLQMBN-UHFFFAOYSA-N
XLogP4.75
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.50
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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
(Z)-N,N-diethyl-3-(methylsulfanylmethyl)hex-2-en-1-amine
CID 173623035
2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-N,N-diethylethanamine
CID 110176982
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-(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 2-(3,7-dimethylocta-1,6-dien-3-ylsulfanyl)-N,N-diethylethanamine?
The IUPAC name of 2-(3,7-dimethylocta-1,6-dien-3-ylsulfanyl)-N,N-diethylethanamine (CID 110177222) is 2-(3,7-dimethylocta-1,6-dien-3-ylsulfanyl)-N,N-diethylethanamine.
What is the SMILES notation for 2-(3,7-dimethylocta-1,6-dien-3-ylsulfanyl)-N,N-diethylethanamine?
The canonical SMILES for 2-(3,7-dimethylocta-1,6-dien-3-ylsulfanyl)-N,N-diethylethanamine is C=CC(C)(CCC=C(C)C)SCCN(CC)CC.
What is the InChIKey of 2-(3,7-dimethylocta-1,6-dien-3-ylsulfanyl)-N,N-diethylethanamine?
The InChIKey is LUOWIYWPKLQMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NS/c1-7-16(6,12-10-11-15(4)5)18-14-13-17(8-2)9-3/h7,11H,1,8-10,12-14H2,2-6H3.
What are the key properties of 2-(3,7-dimethylocta-1,6-dien-3-ylsulfanyl)-N,N-diethylethanamine?
2-(3,7-dimethylocta-1,6-dien-3-ylsulfanyl)-N,N-diethylethanamine has a molecular weight of 269.50 g/mol, XLogP of 4.75, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,7-dimethylocta-1,6-dien-3-ylsulfanyl)-N,N-diethylethanamine is sourced from PubChem (CID 110177222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).