2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-N,N-diethylethanamine

C16H31NS — CID 110176982

IUPAC2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-N,N-diethylethanamine
SMILESCCN(CC)CCSC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C16H31NS/c1-6-17(7-2)12-14-18-13-11-16(5)10-8-9-15(3)4/h9,11H,6-8,10,12-14H2,1-5H3/b16-11+
InChIKeyNZMUWNSYHIUIBI-LFIBNONCSA-N
MW269.50 g/mol
LogP4.75
Rot. Bonds10

About 2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-N,N-diethylethanamine

2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-N,N-diethylethanamine (PubChem CID 110176982) has the molecular formula C16H31NS and a molecular weight of 269.50 g/mol. Its IUPAC name is 2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-N,N-diethylethanamine.

Molecular Properties

Compound Name2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-N,N-diethylethanamine
PubChem CID110176982
Molecular FormulaC16H31NS
Molecular Weight269.50 g/mol
Exact Mass269.22
IUPAC Name2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-N,N-diethylethanamine
SMILESCCN(CC)CCSC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C16H31NS/c1-6-17(7-2)12-14-18-13-11-16(5)10-8-9-15(3)4/h9,11H,6-8,10,12-14H2,1-5H3/b16-11+
InChIKeyNZMUWNSYHIUIBI-LFIBNONCSA-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-N,N-diethylethanamine with MolForge

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Launch Full Analysis

Related Compounds

5-(ethylsulfanylmethyl)-1-methyl-3,6-dihydro-2H-pyridine
CID 19933889
8-Diethylamino-4-butylthio-3-octene
CID 85898461
2-[(1E)-1-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]ethyl]sulfanyl-N,N-dimethylethanamine
CID 70879466
E-4-Diethylamino-2-propyl-2-butene-1-thiol
CID 90430016
2-[2-(Diethylamino)ethylidene]pentane-1-thiol
CID 123700740
2-(3,6-dimethylidenecyclohexen-1-yl)sulfanyl-N,N-dimethylethanamine
CID 144291234
(2E)-2-[2-(diethylamino)ethylidene]pentane-1-thiol;ethane
CID 144711889
N-methyl-N-[1-[(Z)-5-methylhept-5-en-3-yl]sulfanylethyl]propan-2-amine
CID 156191999
2-(3,7-dimethylocta-2,6-dienylsulfanyl)-N,N-diethylethanamine
CID 163825937
ethyl-[2-[(Z)-hex-2-en-3-yl]sulfanylethyl]-dipropylazanium
CID 166750025
N,N-bis(2-ethylsulfanylethyl)-3-methylidenehepta-4,6-dien-1-amine
CID 172126392
(Z)-N,N-diethyl-3-(methylsulfanylmethyl)hex-2-en-1-amine
CID 173623035

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-N,N-diethylethanamine?
The IUPAC name of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-N,N-diethylethanamine (CID 110176982) is 2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-N,N-diethylethanamine.
What is the SMILES notation for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-N,N-diethylethanamine?
The canonical SMILES for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-N,N-diethylethanamine is CCN(CC)CCSC/C=C(\C)CCC=C(C)C.
What is the InChIKey of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-N,N-diethylethanamine?
The InChIKey is NZMUWNSYHIUIBI-LFIBNONCSA-N. The full InChI is InChI=1S/C16H31NS/c1-6-17(7-2)12-14-18-13-11-16(5)10-8-9-15(3)4/h9,11H,6-8,10,12-14H2,1-5H3/b16-11+.
What are the key properties of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-N,N-diethylethanamine?
2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-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-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-N,N-diethylethanamine is sourced from PubChem (CID 110176982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).