N,2-dimethyl-2-[2-methyl-1-(thiiran-2-yl)propan-2-yl]sulfanylpent-4-en-1-amine

C13H25NS2 — CID 154979458

IUPACN,2-dimethyl-2-[2-methyl-1-(thiiran-2-yl)propan-2-yl]sulfanylpent-4-en-1-amine
SMILESC=CCC(C)(CNC)SC(C)(C)CC1CS1
InChIInChI=1S/C13H25NS2/c1-6-7-13(4,10-14-5)16-12(2,3)8-11-9-15-11/h6,11,14H,1,7-10H2,2-5H3
InChIKeyKPANCQDWYGHLLF-UHFFFAOYSA-N
MW259.48 g/mol
LogP3.56
Rot. Bonds8

About N,2-dimethyl-2-[2-methyl-1-(thiiran-2-yl)propan-2-yl]sulfanylpent-4-en-1-amine

N,2-dimethyl-2-[2-methyl-1-(thiiran-2-yl)propan-2-yl]sulfanylpent-4-en-1-amine (PubChem CID 154979458) has the molecular formula C13H25NS2 and a molecular weight of 259.48 g/mol. Its IUPAC name is N,2-dimethyl-2-[2-methyl-1-(thiiran-2-yl)propan-2-yl]sulfanylpent-4-en-1-amine.

Molecular Properties

Compound NameN,2-dimethyl-2-[2-methyl-1-(thiiran-2-yl)propan-2-yl]sulfanylpent-4-en-1-amine
PubChem CID154979458
Molecular FormulaC13H25NS2
Molecular Weight259.48 g/mol
Exact Mass259.14
IUPAC NameN,2-dimethyl-2-[2-methyl-1-(thiiran-2-yl)propan-2-yl]sulfanylpent-4-en-1-amine
SMILESC=CCC(C)(CNC)SC(C)(C)CC1CS1
InChIInChI=1S/C13H25NS2/c1-6-7-13(4,10-14-5)16-12(2,3)8-11-9-15-11/h6,11,14H,1,7-10H2,2-5H3
InChIKeyKPANCQDWYGHLLF-UHFFFAOYSA-N
XLogP3.56
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.48
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-2-[2-methyl-1-(thiiran-2-yl)propan-2-yl]sulfanylpent-4-en-1-amine?
The IUPAC name of N,2-dimethyl-2-[2-methyl-1-(thiiran-2-yl)propan-2-yl]sulfanylpent-4-en-1-amine (CID 154979458) is N,2-dimethyl-2-[2-methyl-1-(thiiran-2-yl)propan-2-yl]sulfanylpent-4-en-1-amine.
What is the SMILES notation for N,2-dimethyl-2-[2-methyl-1-(thiiran-2-yl)propan-2-yl]sulfanylpent-4-en-1-amine?
The canonical SMILES for N,2-dimethyl-2-[2-methyl-1-(thiiran-2-yl)propan-2-yl]sulfanylpent-4-en-1-amine is C=CCC(C)(CNC)SC(C)(C)CC1CS1.
What is the InChIKey of N,2-dimethyl-2-[2-methyl-1-(thiiran-2-yl)propan-2-yl]sulfanylpent-4-en-1-amine?
The InChIKey is KPANCQDWYGHLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NS2/c1-6-7-13(4,10-14-5)16-12(2,3)8-11-9-15-11/h6,11,14H,1,7-10H2,2-5H3.
What are the key properties of N,2-dimethyl-2-[2-methyl-1-(thiiran-2-yl)propan-2-yl]sulfanylpent-4-en-1-amine?
N,2-dimethyl-2-[2-methyl-1-(thiiran-2-yl)propan-2-yl]sulfanylpent-4-en-1-amine has a molecular weight of 259.48 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-2-[2-methyl-1-(thiiran-2-yl)propan-2-yl]sulfanylpent-4-en-1-amine is sourced from PubChem (CID 154979458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).