4-(5-but-3-enyldithiolan-3-yl)-3-methylbutan-1-amine

C12H23NS2 — CID 152964421

IUPAC4-(5-but-3-enyldithiolan-3-yl)-3-methylbutan-1-amine
SMILESC=CCCC1CC(CC(C)CCN)SS1
InChIInChI=1S/C12H23NS2/c1-3-4-5-11-9-12(15-14-11)8-10(2)6-7-13/h3,10-12H,1,4-9,13H2,2H3
InChIKeyURFPCPZYHJLVIO-UHFFFAOYSA-N
MW245.46 g/mol
LogP3.85
Rot. Bonds7

About 4-(5-but-3-enyldithiolan-3-yl)-3-methylbutan-1-amine

4-(5-but-3-enyldithiolan-3-yl)-3-methylbutan-1-amine (PubChem CID 152964421) has the molecular formula C12H23NS2 and a molecular weight of 245.46 g/mol. Its IUPAC name is 4-(5-but-3-enyldithiolan-3-yl)-3-methylbutan-1-amine.

Molecular Properties

Compound Name4-(5-but-3-enyldithiolan-3-yl)-3-methylbutan-1-amine
PubChem CID152964421
Molecular FormulaC12H23NS2
Molecular Weight245.46 g/mol
Exact Mass245.13
IUPAC Name4-(5-but-3-enyldithiolan-3-yl)-3-methylbutan-1-amine
SMILESC=CCCC1CC(CC(C)CCN)SS1
InChIInChI=1S/C12H23NS2/c1-3-4-5-11-9-12(15-14-11)8-10(2)6-7-13/h3,10-12H,1,4-9,13H2,2H3
InChIKeyURFPCPZYHJLVIO-UHFFFAOYSA-N
XLogP3.85
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.46
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(2-decyl-3H-thiophen-2-yl)ethanamine
CID 122657118
2-ethyl-5-methyl-N-propan-2-ylsulfanylhept-6-en-1-amine
CID 137531359
7-Amino-2-ethenylheptane-1-thiol
CID 166703636
1-(2-Methylthiolan-2-yl)hex-5-en-1-amine
CID 105153093
1-(Thiolan-3-yl)hex-5-en-1-amine
CID 105153201
1-(2-Methylthiolan-2-yl)oct-7-en-1-amine
CID 107011739
1-(Thiolan-3-yl)oct-7-en-1-amine
CID 107011891

Frequently Asked Questions

What is the IUPAC name of 4-(5-but-3-enyldithiolan-3-yl)-3-methylbutan-1-amine?
The IUPAC name of 4-(5-but-3-enyldithiolan-3-yl)-3-methylbutan-1-amine (CID 152964421) is 4-(5-but-3-enyldithiolan-3-yl)-3-methylbutan-1-amine.
What is the SMILES notation for 4-(5-but-3-enyldithiolan-3-yl)-3-methylbutan-1-amine?
The canonical SMILES for 4-(5-but-3-enyldithiolan-3-yl)-3-methylbutan-1-amine is C=CCCC1CC(CC(C)CCN)SS1.
What is the InChIKey of 4-(5-but-3-enyldithiolan-3-yl)-3-methylbutan-1-amine?
The InChIKey is URFPCPZYHJLVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NS2/c1-3-4-5-11-9-12(15-14-11)8-10(2)6-7-13/h3,10-12H,1,4-9,13H2,2H3.
What are the key properties of 4-(5-but-3-enyldithiolan-3-yl)-3-methylbutan-1-amine?
4-(5-but-3-enyldithiolan-3-yl)-3-methylbutan-1-amine has a molecular weight of 245.46 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-but-3-enyldithiolan-3-yl)-3-methylbutan-1-amine is sourced from PubChem (CID 152964421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).