2-(butan-2-ylsulfanylmethyl)-N-propylprop-2-en-1-amine

C11H23NS — CID 103068182

IUPAC2-(butan-2-ylsulfanylmethyl)-N-propylprop-2-en-1-amine
SMILESC=C(CNCCC)CSC(C)CC
InChIInChI=1S/C11H23NS/c1-5-7-12-8-10(3)9-13-11(4)6-2/h11-12H,3,5-9H2,1-2,4H3
InChIKeyONXYYJCZTIDOTC-UHFFFAOYSA-N
MW201.38 g/mol
LogP3.07
Rot. Bonds8

About 2-(butan-2-ylsulfanylmethyl)-N-propylprop-2-en-1-amine

2-(butan-2-ylsulfanylmethyl)-N-propylprop-2-en-1-amine (PubChem CID 103068182) has the molecular formula C11H23NS and a molecular weight of 201.38 g/mol. Its IUPAC name is 2-(butan-2-ylsulfanylmethyl)-N-propylprop-2-en-1-amine.

Molecular Properties

Compound Name2-(butan-2-ylsulfanylmethyl)-N-propylprop-2-en-1-amine
PubChem CID103068182
Molecular FormulaC11H23NS
Molecular Weight201.38 g/mol
Exact Mass201.16
IUPAC Name2-(butan-2-ylsulfanylmethyl)-N-propylprop-2-en-1-amine
SMILESC=C(CNCCC)CSC(C)CC
InChIInChI=1S/C11H23NS/c1-5-7-12-8-10(3)9-13-11(4)6-2/h11-12H,3,5-9H2,1-2,4H3
InChIKeyONXYYJCZTIDOTC-UHFFFAOYSA-N
XLogP3.07
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.38
LogP ≤ 53.07
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-Methylidene-1,5-thiazocane
CID 22946746
N-(2-ethylsulfanylethyl)-3-methylbut-2-en-1-amine
CID 60061027
N-(2-ethylsulfanylethyl)-2-methylprop-2-en-1-amine
CID 60061029
2-methyl-N-(2-methylsulfanylethyl)prop-2-en-1-amine
CID 60695349
2-methyl-N-(3-methylsulfanylpropyl)prop-2-en-1-amine
CID 63967567
N,3-dimethyl-1-propan-2-ylsulfanylbut-3-en-2-amine
CID 79179493
(3S)-N-ethyl-2-methyl-5-methylsulfanylpent-1-en-3-amine
CID 88539134
N-[1-(2-methylprop-1-enylsulfanyl)ethyl]propan-1-amine
CID 89177780
(3S)-2-methyl-5-methylsulfanyl-N-propylpent-1-en-3-amine
CID 89375942
1-butylidene-N,3-dimethyl-2H-thiet-2-amine
CID 123663082
2-methyl-N-(1-methylsulfanylethyl)prop-2-en-1-amine
CID 123854918
N,2-dimethyl-1-propan-2-ylsulfanylprop-2-en-1-amine
CID 124201240

Frequently Asked Questions

What is the IUPAC name of 2-(butan-2-ylsulfanylmethyl)-N-propylprop-2-en-1-amine?
The IUPAC name of 2-(butan-2-ylsulfanylmethyl)-N-propylprop-2-en-1-amine (CID 103068182) is 2-(butan-2-ylsulfanylmethyl)-N-propylprop-2-en-1-amine.
What is the SMILES notation for 2-(butan-2-ylsulfanylmethyl)-N-propylprop-2-en-1-amine?
The canonical SMILES for 2-(butan-2-ylsulfanylmethyl)-N-propylprop-2-en-1-amine is C=C(CNCCC)CSC(C)CC.
What is the InChIKey of 2-(butan-2-ylsulfanylmethyl)-N-propylprop-2-en-1-amine?
The InChIKey is ONXYYJCZTIDOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NS/c1-5-7-12-8-10(3)9-13-11(4)6-2/h11-12H,3,5-9H2,1-2,4H3.
What are the key properties of 2-(butan-2-ylsulfanylmethyl)-N-propylprop-2-en-1-amine?
2-(butan-2-ylsulfanylmethyl)-N-propylprop-2-en-1-amine has a molecular weight of 201.38 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butan-2-ylsulfanylmethyl)-N-propylprop-2-en-1-amine is sourced from PubChem (CID 103068182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).