N-(4-ethylsulfanylbutan-2-yl)thian-3-amine

C11H23NS2 — CID 115882201

IUPACN-(4-ethylsulfanylbutan-2-yl)thian-3-amine
SMILESCCSCCC(C)NC1CCCSC1
InChIInChI=1S/C11H23NS2/c1-3-13-8-6-10(2)12-11-5-4-7-14-9-11/h10-12H,3-9H2,1-2H3
InChIKeyFUSDLMBDWJIOJD-UHFFFAOYSA-N
MW233.45 g/mol
LogP3.00
Rot. Bonds6

About N-(4-ethylsulfanylbutan-2-yl)thian-3-amine

N-(4-ethylsulfanylbutan-2-yl)thian-3-amine (PubChem CID 115882201) has the molecular formula C11H23NS2 and a molecular weight of 233.45 g/mol. Its IUPAC name is N-(4-ethylsulfanylbutan-2-yl)thian-3-amine.

Molecular Properties

Compound NameN-(4-ethylsulfanylbutan-2-yl)thian-3-amine
PubChem CID115882201
Molecular FormulaC11H23NS2
Molecular Weight233.45 g/mol
Exact Mass233.13
IUPAC NameN-(4-ethylsulfanylbutan-2-yl)thian-3-amine
SMILESCCSCCC(C)NC1CCCSC1
InChIInChI=1S/C11H23NS2/c1-3-13-8-6-10(2)12-11-5-4-7-14-9-11/h10-12H,3-9H2,1-2H3
InChIKeyFUSDLMBDWJIOJD-UHFFFAOYSA-N
XLogP3.00
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.45
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethylsulfanylbutan-2-yl)thian-3-amine?
The IUPAC name of N-(4-ethylsulfanylbutan-2-yl)thian-3-amine (CID 115882201) is N-(4-ethylsulfanylbutan-2-yl)thian-3-amine.
What is the SMILES notation for N-(4-ethylsulfanylbutan-2-yl)thian-3-amine?
The canonical SMILES for N-(4-ethylsulfanylbutan-2-yl)thian-3-amine is CCSCCC(C)NC1CCCSC1.
What is the InChIKey of N-(4-ethylsulfanylbutan-2-yl)thian-3-amine?
The InChIKey is FUSDLMBDWJIOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NS2/c1-3-13-8-6-10(2)12-11-5-4-7-14-9-11/h10-12H,3-9H2,1-2H3.
What are the key properties of N-(4-ethylsulfanylbutan-2-yl)thian-3-amine?
N-(4-ethylsulfanylbutan-2-yl)thian-3-amine has a molecular weight of 233.45 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylsulfanylbutan-2-yl)thian-3-amine is sourced from PubChem (CID 115882201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).