N-(1-tert-butylsulfanylpropan-2-yl)hex-5-yn-1-amine

C13H25NS — CID 115893719

IUPACN-(1-tert-butylsulfanylpropan-2-yl)hex-5-yn-1-amine
SMILESC#CCCCCNC(C)CSC(C)(C)C
InChIInChI=1S/C13H25NS/c1-6-7-8-9-10-14-12(2)11-15-13(3,4)5/h1,12,14H,7-11H2,2-5H3
InChIKeyJPMDQXJBBYBBRH-UHFFFAOYSA-N
MW227.42 g/mol
LogP3.30
Rot. Bonds7

About N-(1-tert-butylsulfanylpropan-2-yl)hex-5-yn-1-amine

N-(1-tert-butylsulfanylpropan-2-yl)hex-5-yn-1-amine (PubChem CID 115893719) has the molecular formula C13H25NS and a molecular weight of 227.42 g/mol. Its IUPAC name is N-(1-tert-butylsulfanylpropan-2-yl)hex-5-yn-1-amine.

Molecular Properties

Compound NameN-(1-tert-butylsulfanylpropan-2-yl)hex-5-yn-1-amine
PubChem CID115893719
Molecular FormulaC13H25NS
Molecular Weight227.42 g/mol
Exact Mass227.17
IUPAC NameN-(1-tert-butylsulfanylpropan-2-yl)hex-5-yn-1-amine
SMILESC#CCCCCNC(C)CSC(C)(C)C
InChIInChI=1S/C13H25NS/c1-6-7-8-9-10-14-12(2)11-15-13(3,4)5/h1,12,14H,7-11H2,2-5H3
InChIKeyJPMDQXJBBYBBRH-UHFFFAOYSA-N
XLogP3.30
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.42
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butylsulfanyl-N-(3-methylsulfinylpropyl)propan-2-amine
CID 115720979
1-tert-butylsulfanyl-N-(2-methylsulfanylethyl)propan-2-amine
CID 115706189
3-(pent-4-ynylamino)butanenitrile
CID 103711258
N-(1,1-difluoropropan-2-yl)hex-5-yn-1-amine
CID 106209686
N-pent-4-ynylpentan-2-amine
CID 115724855
1-tert-butylsulfanyl-N-(2-ethylsulfonylethyl)propan-2-amine
CID 115716483
3-(pent-4-ynylamino)butan-1-ol
CID 115977666
N-but-3-en-2-ylhex-5-yn-1-amine
CID 106211402
1-tert-butylsulfanyl-N-ethylhex-5-yn-2-amine
CID 65133064
N-[1-(4-tert-butylphenyl)ethyl]hex-5-yn-1-amine
CID 106209655
N-pent-4-ynylheptan-2-amine
CID 115724834
N-(1-cyclopropylpropan-2-yl)pent-4-yn-1-amine
CID 115724863

Frequently Asked Questions

What is the IUPAC name of N-(1-tert-butylsulfanylpropan-2-yl)hex-5-yn-1-amine?
The IUPAC name of N-(1-tert-butylsulfanylpropan-2-yl)hex-5-yn-1-amine (CID 115893719) is N-(1-tert-butylsulfanylpropan-2-yl)hex-5-yn-1-amine.
What is the SMILES notation for N-(1-tert-butylsulfanylpropan-2-yl)hex-5-yn-1-amine?
The canonical SMILES for N-(1-tert-butylsulfanylpropan-2-yl)hex-5-yn-1-amine is C#CCCCCNC(C)CSC(C)(C)C.
What is the InChIKey of N-(1-tert-butylsulfanylpropan-2-yl)hex-5-yn-1-amine?
The InChIKey is JPMDQXJBBYBBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NS/c1-6-7-8-9-10-14-12(2)11-15-13(3,4)5/h1,12,14H,7-11H2,2-5H3.
What are the key properties of N-(1-tert-butylsulfanylpropan-2-yl)hex-5-yn-1-amine?
N-(1-tert-butylsulfanylpropan-2-yl)hex-5-yn-1-amine has a molecular weight of 227.42 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-tert-butylsulfanylpropan-2-yl)hex-5-yn-1-amine is sourced from PubChem (CID 115893719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).