N-(2-prop-2-ynylsulfanylethyl)but-3-yn-2-amine

C9H13NS — CID 106428583

IUPACN-(2-prop-2-ynylsulfanylethyl)but-3-yn-2-amine
SMILESC#CCSCCNC(C)C#C
InChIInChI=1S/C9H13NS/c1-4-7-11-8-6-10-9(3)5-2/h1-2,9-10H,6-8H2,3H3
InChIKeyKYZHVVMUPFSWKP-UHFFFAOYSA-N
MW167.28 g/mol
LogP0.96
Rot. Bonds5

About N-(2-prop-2-ynylsulfanylethyl)but-3-yn-2-amine

N-(2-prop-2-ynylsulfanylethyl)but-3-yn-2-amine (PubChem CID 106428583) has the molecular formula C9H13NS and a molecular weight of 167.28 g/mol. Its IUPAC name is N-(2-prop-2-ynylsulfanylethyl)but-3-yn-2-amine.

Molecular Properties

Compound NameN-(2-prop-2-ynylsulfanylethyl)but-3-yn-2-amine
PubChem CID106428583
Molecular FormulaC9H13NS
Molecular Weight167.28 g/mol
Exact Mass167.08
IUPAC NameN-(2-prop-2-ynylsulfanylethyl)but-3-yn-2-amine
SMILESC#CCSCCNC(C)C#C
InChIInChI=1S/C9H13NS/c1-4-7-11-8-6-10-9(3)5-2/h1-2,9-10H,6-8H2,3H3
InChIKeyKYZHVVMUPFSWKP-UHFFFAOYSA-N
XLogP0.96
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.28
LogP ≤ 50.96
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

2-N-(2-prop-2-ynylsulfanylethyl)propane-1,2-diamine
CID 106426592
N-(2-prop-2-ynylsulfanylethyl)pentan-3-amine
CID 103902575
3-methyl-N-(2-prop-2-ynylsulfanylethyl)pentan-2-amine
CID 103902534
1-cyclohexyl-N-(2-prop-2-ynylsulfanylethyl)ethanamine
CID 115677247
methyl 2-(2-prop-2-ynylsulfanylethylamino)propanoate
CID 106426518
4-methoxy-N-(2-prop-2-ynylsulfanylethyl)butan-2-amine
CID 115891473
1-phenyl-N-(2-prop-2-ynylsulfanylethyl)ethanamine
CID 115668118
N-ethyl-2-(2-prop-2-ynylsulfanylethylamino)propanamide
CID 106428869
6-methyl-N-(2-prop-2-ynylsulfanylethyl)hept-5-en-2-amine
CID 115891537
1-(5-bromo-1,3-thiazol-2-yl)-N-(2-prop-2-ynylsulfanylethyl)ethanamine
CID 115891542
1-(4-propylphenyl)-N-(2-prop-2-ynylsulfanylethyl)ethanamine
CID 106426162
N'-but-3-yn-2-ylethane-1,2-diamine
CID 15065593

Frequently Asked Questions

What is the IUPAC name of N-(2-prop-2-ynylsulfanylethyl)but-3-yn-2-amine?
The IUPAC name of N-(2-prop-2-ynylsulfanylethyl)but-3-yn-2-amine (CID 106428583) is N-(2-prop-2-ynylsulfanylethyl)but-3-yn-2-amine.
What is the SMILES notation for N-(2-prop-2-ynylsulfanylethyl)but-3-yn-2-amine?
The canonical SMILES for N-(2-prop-2-ynylsulfanylethyl)but-3-yn-2-amine is C#CCSCCNC(C)C#C.
What is the InChIKey of N-(2-prop-2-ynylsulfanylethyl)but-3-yn-2-amine?
The InChIKey is KYZHVVMUPFSWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NS/c1-4-7-11-8-6-10-9(3)5-2/h1-2,9-10H,6-8H2,3H3.
What are the key properties of N-(2-prop-2-ynylsulfanylethyl)but-3-yn-2-amine?
N-(2-prop-2-ynylsulfanylethyl)but-3-yn-2-amine has a molecular weight of 167.28 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-prop-2-ynylsulfanylethyl)but-3-yn-2-amine is sourced from PubChem (CID 106428583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).