N-(2-prop-2-enylsulfanylethyl)butan-1-amine

C9H19NS — CID 106425907

IUPACN-(2-prop-2-enylsulfanylethyl)butan-1-amine
SMILESC=CCSCCNCCCC
InChIInChI=1S/C9H19NS/c1-3-5-6-10-7-9-11-8-4-2/h4,10H,2-3,5-9H2,1H3
InChIKeyXOXUGKTYGKEZJH-UHFFFAOYSA-N
MW173.32 g/mol
LogP2.30
Rot. Bonds8

About N-(2-prop-2-enylsulfanylethyl)butan-1-amine

N-(2-prop-2-enylsulfanylethyl)butan-1-amine (PubChem CID 106425907) has the molecular formula C9H19NS and a molecular weight of 173.32 g/mol. Its IUPAC name is N-(2-prop-2-enylsulfanylethyl)butan-1-amine.

Molecular Properties

Compound NameN-(2-prop-2-enylsulfanylethyl)butan-1-amine
PubChem CID106425907
Molecular FormulaC9H19NS
Molecular Weight173.32 g/mol
Exact Mass173.12
IUPAC NameN-(2-prop-2-enylsulfanylethyl)butan-1-amine
SMILESC=CCSCCNCCCC
InChIInChI=1S/C9H19NS/c1-3-5-6-10-7-9-11-8-4-2/h4,10H,2-3,5-9H2,1H3
InChIKeyXOXUGKTYGKEZJH-UHFFFAOYSA-N
XLogP2.30
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.32
LogP ≤ 52.30
H-Bond Donors ≤ 51
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

3-fluoro-N-(2-prop-2-enylsulfanylethyl)propan-1-amine
CID 106427514
4,4,4-trifluoro-N-(2-prop-2-enylsulfanylethyl)butan-1-amine
CID 106427682
N-ethyl-3-prop-2-enylsulfinylpropan-1-amine
CID 13493121
N-(3-methylsulfanylpropyl)but-3-en-1-amine
CID 57591259
N-(2-ethylsulfanylethyl)-2-methylprop-2-en-1-amine
CID 60061029
N-(2-ethylsulfanylethyl)prop-2-en-1-amine
CID 62576296
N-(2-ethylsulfanylethyl)butan-1-amine
CID 62577532
N-(2-propan-2-ylsulfanylethyl)butan-1-amine
CID 62579082
N-(2-methylsulfanylethyl)but-3-en-1-amine
CID 64314910
N-(3-methylsulfanylpropyl)pent-4-en-1-amine
CID 64315148
3-[(1Z)-buta-1,3-dienyl]sulfanyl-N-propan-2-ylpropan-1-amine
CID 138748672
N-ethyl-4-[4-(ethylamino)but-1-enylsulfanyl]but-3-en-1-amine
CID 139829146

Frequently Asked Questions

What is the IUPAC name of N-(2-prop-2-enylsulfanylethyl)butan-1-amine?
The IUPAC name of N-(2-prop-2-enylsulfanylethyl)butan-1-amine (CID 106425907) is N-(2-prop-2-enylsulfanylethyl)butan-1-amine.
What is the SMILES notation for N-(2-prop-2-enylsulfanylethyl)butan-1-amine?
The canonical SMILES for N-(2-prop-2-enylsulfanylethyl)butan-1-amine is C=CCSCCNCCCC.
What is the InChIKey of N-(2-prop-2-enylsulfanylethyl)butan-1-amine?
The InChIKey is XOXUGKTYGKEZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NS/c1-3-5-6-10-7-9-11-8-4-2/h4,10H,2-3,5-9H2,1H3.
What are the key properties of N-(2-prop-2-enylsulfanylethyl)butan-1-amine?
N-(2-prop-2-enylsulfanylethyl)butan-1-amine has a molecular weight of 173.32 g/mol, XLogP of 2.30, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-prop-2-enylsulfanylethyl)butan-1-amine is sourced from PubChem (CID 106425907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).