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

C14H29NS — CID 110180527

IUPAC2-(3,7-dimethyloct-6-enylsulfanyl)-N,N-dimethylethanamine
SMILESCC(C)=CCCC(C)CCSCCN(C)C
InChIInChI=1S/C14H29NS/c1-13(2)7-6-8-14(3)9-11-16-12-10-15(4)5/h7,14H,6,8-12H2,1-5H3
InChIKeyXAWQYZAYOUHIFH-UHFFFAOYSA-N
MW243.46 g/mol
LogP4.05
Rot. Bonds9

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

2-(3,7-dimethyloct-6-enylsulfanyl)-N,N-dimethylethanamine (PubChem CID 110180527) has the molecular formula C14H29NS and a molecular weight of 243.46 g/mol. Its IUPAC name is 2-(3,7-dimethyloct-6-enylsulfanyl)-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-(3,7-dimethyloct-6-enylsulfanyl)-N,N-dimethylethanamine
PubChem CID110180527
Molecular FormulaC14H29NS
Molecular Weight243.46 g/mol
Exact Mass243.20
IUPAC Name2-(3,7-dimethyloct-6-enylsulfanyl)-N,N-dimethylethanamine
SMILESCC(C)=CCCC(C)CCSCCN(C)C
InChIInChI=1S/C14H29NS/c1-13(2)7-6-8-14(3)9-11-16-12-10-15(4)5/h7,14H,6,8-12H2,1-5H3
InChIKeyXAWQYZAYOUHIFH-UHFFFAOYSA-N
XLogP4.05
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.46
LogP ≤ 54.05
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-(3,6-dimethylidenecyclohexen-1-yl)sulfanyl-N,N-dimethylethanamine
CID 144291234
N,N-dimethyl-1-(4-methylsulfanylcyclohex-3-en-1-yl)methanamine
CID 170193414
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-dimethylocta-1,6-dien-3-ylsulfanyl)-N,N-dimethylethanamine
CID 110180529
2-(3,7-dimethyloct-6-enylsulfanyl)-N,N-diethylethanamine
CID 117060212
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-dimethylethanamine?
The IUPAC name of 2-(3,7-dimethyloct-6-enylsulfanyl)-N,N-dimethylethanamine (CID 110180527) is 2-(3,7-dimethyloct-6-enylsulfanyl)-N,N-dimethylethanamine.
What is the SMILES notation for 2-(3,7-dimethyloct-6-enylsulfanyl)-N,N-dimethylethanamine?
The canonical SMILES for 2-(3,7-dimethyloct-6-enylsulfanyl)-N,N-dimethylethanamine is CC(C)=CCCC(C)CCSCCN(C)C.
What is the InChIKey of 2-(3,7-dimethyloct-6-enylsulfanyl)-N,N-dimethylethanamine?
The InChIKey is XAWQYZAYOUHIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NS/c1-13(2)7-6-8-14(3)9-11-16-12-10-15(4)5/h7,14H,6,8-12H2,1-5H3.
What are the key properties of 2-(3,7-dimethyloct-6-enylsulfanyl)-N,N-dimethylethanamine?
2-(3,7-dimethyloct-6-enylsulfanyl)-N,N-dimethylethanamine has a molecular weight of 243.46 g/mol, XLogP of 4.05, 9 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-dimethylethanamine is sourced from PubChem (CID 110180527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).