N,N-diethyl-2-(methylsulfanylmethyl)heptan-1-amine

C13H29NS — CID 91322949

IUPACN,N-diethyl-2-(methylsulfanylmethyl)heptan-1-amine
SMILESCCCCCC(CSC)CN(CC)CC
InChIInChI=1S/C13H29NS/c1-5-8-9-10-13(12-15-4)11-14(6-2)7-3/h13H,5-12H2,1-4H3
InChIKeySSSIVNVGMWGMQW-UHFFFAOYSA-N
MW231.45 g/mol
LogP3.89
Rot. Bonds10

About N,N-diethyl-2-(methylsulfanylmethyl)heptan-1-amine

N,N-diethyl-2-(methylsulfanylmethyl)heptan-1-amine (PubChem CID 91322949) has the molecular formula C13H29NS and a molecular weight of 231.45 g/mol. Its IUPAC name is N,N-diethyl-2-(methylsulfanylmethyl)heptan-1-amine.

Molecular Properties

Compound NameN,N-diethyl-2-(methylsulfanylmethyl)heptan-1-amine
PubChem CID91322949
Molecular FormulaC13H29NS
Molecular Weight231.45 g/mol
Exact Mass231.20
IUPAC NameN,N-diethyl-2-(methylsulfanylmethyl)heptan-1-amine
SMILESCCCCCC(CSC)CN(CC)CC
InChIInChI=1S/C13H29NS/c1-5-8-9-10-13(12-15-4)11-14(6-2)7-3/h13H,5-12H2,1-4H3
InChIKeySSSIVNVGMWGMQW-UHFFFAOYSA-N
XLogP3.89
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.45
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-N-(2-ethylhexylsulfanylmethyl)ethanamine
CID 328288
2-[2-(Dipropylamino)ethyl]hexane-1-thiol
CID 23362406
2-(Diethylaminomethyl)hexane-1-thiol
CID 23362425
2-[(Dipropylamino)methyl]hexane-1-thiol
CID 23362484
2-[2-(Diethylamino)ethyl]hexane-1-thiol
CID 23362499
3-[(Dipropylamino)methyl]heptane-1-thiol
CID 23362507
3-(Diethylaminomethyl)heptane-1-thiol
CID 23362510
1-Methyl-3-(methylsulfanylmethyl)piperidine
CID 58701366
2-(Methylsulfanylmethyl)-1,5-di(propan-2-yl)pyrrolidine
CID 58778902
4-(7-Methyloctyl)thiomorpholine
CID 59000950
4-(6-Methylheptyl)thiomorpholine
CID 59001011
1,4-Diethyl-6-methylsulfanylazocane
CID 71090900

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-(methylsulfanylmethyl)heptan-1-amine?
The IUPAC name of N,N-diethyl-2-(methylsulfanylmethyl)heptan-1-amine (CID 91322949) is N,N-diethyl-2-(methylsulfanylmethyl)heptan-1-amine.
What is the SMILES notation for N,N-diethyl-2-(methylsulfanylmethyl)heptan-1-amine?
The canonical SMILES for N,N-diethyl-2-(methylsulfanylmethyl)heptan-1-amine is CCCCCC(CSC)CN(CC)CC.
What is the InChIKey of N,N-diethyl-2-(methylsulfanylmethyl)heptan-1-amine?
The InChIKey is SSSIVNVGMWGMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29NS/c1-5-8-9-10-13(12-15-4)11-14(6-2)7-3/h13H,5-12H2,1-4H3.
What are the key properties of N,N-diethyl-2-(methylsulfanylmethyl)heptan-1-amine?
N,N-diethyl-2-(methylsulfanylmethyl)heptan-1-amine has a molecular weight of 231.45 g/mol, XLogP of 3.89, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-(methylsulfanylmethyl)heptan-1-amine is sourced from PubChem (CID 91322949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).