3-methyl-N-(3-methylsulfanylpropyl)but-3-en-1-amine

C9H19NS — CID 114472313

IUPAC3-methyl-N-(3-methylsulfanylpropyl)but-3-en-1-amine
SMILESC=C(C)CCNCCCSC
InChIInChI=1S/C9H19NS/c1-9(2)5-7-10-6-4-8-11-3/h10H,1,4-8H2,2-3H3
InChIKeyBODFDZGSHPWTGM-UHFFFAOYSA-N
MW173.32 g/mol
LogP2.30
Rot. Bonds7

About 3-methyl-N-(3-methylsulfanylpropyl)but-3-en-1-amine

3-methyl-N-(3-methylsulfanylpropyl)but-3-en-1-amine (PubChem CID 114472313) has the molecular formula C9H19NS and a molecular weight of 173.32 g/mol. Its IUPAC name is 3-methyl-N-(3-methylsulfanylpropyl)but-3-en-1-amine.

Molecular Properties

Compound Name3-methyl-N-(3-methylsulfanylpropyl)but-3-en-1-amine
PubChem CID114472313
Molecular FormulaC9H19NS
Molecular Weight173.32 g/mol
Exact Mass173.12
IUPAC Name3-methyl-N-(3-methylsulfanylpropyl)but-3-en-1-amine
SMILESC=C(C)CCNCCCSC
InChIInChI=1S/C9H19NS/c1-9(2)5-7-10-6-4-8-11-3/h10H,1,4-8H2,2-3H3
InChIKeyBODFDZGSHPWTGM-UHFFFAOYSA-N
XLogP2.30
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
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

2-methylidene-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine
CID 106429092
3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine
CID 106429265
2-(2-Methylprop-2-enyl)-1,3-thiazolidine
CID 13901679
2-methyl-N-[(2-methyl-3H-thiophen-2-yl)methyl]propan-1-amine
CID 57186297
N-[(2-methyl-3H-thiophen-2-yl)methyl]ethanamine
CID 57261495
N-(3-methylsulfanylpropyl)but-3-en-1-amine
CID 57591259
N-(2-ethylsulfanylethyl)-2-methylprop-2-en-1-amine
CID 60061029
2-methyl-N-(3-methylsulfanylpropyl)prop-2-en-1-amine
CID 63967567
N-(3-methylsulfanylpropyl)pent-4-en-1-amine
CID 64315148
N,3-dimethyl-1-propan-2-ylsulfanylbut-3-en-2-amine
CID 79179493
(3S)-N,2-dimethyl-5-methylsulfanylpent-1-en-3-amine
CID 87501099
(3S)-N-ethyl-2-methyl-5-methylsulfanylpent-1-en-3-amine
CID 88539134

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(3-methylsulfanylpropyl)but-3-en-1-amine?
The IUPAC name of 3-methyl-N-(3-methylsulfanylpropyl)but-3-en-1-amine (CID 114472313) is 3-methyl-N-(3-methylsulfanylpropyl)but-3-en-1-amine.
What is the SMILES notation for 3-methyl-N-(3-methylsulfanylpropyl)but-3-en-1-amine?
The canonical SMILES for 3-methyl-N-(3-methylsulfanylpropyl)but-3-en-1-amine is C=C(C)CCNCCCSC.
What is the InChIKey of 3-methyl-N-(3-methylsulfanylpropyl)but-3-en-1-amine?
The InChIKey is BODFDZGSHPWTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NS/c1-9(2)5-7-10-6-4-8-11-3/h10H,1,4-8H2,2-3H3.
What are the key properties of 3-methyl-N-(3-methylsulfanylpropyl)but-3-en-1-amine?
3-methyl-N-(3-methylsulfanylpropyl)but-3-en-1-amine has a molecular weight of 173.32 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(3-methylsulfanylpropyl)but-3-en-1-amine is sourced from PubChem (CID 114472313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).