N-[ethylsulfanyl(pyrrolidin-1-ium-1-ylidene)methyl]propan-1-amine

C10H21N2S+ — CID 5067694

IUPACN-[ethylsulfanyl(pyrrolidin-1-ium-1-ylidene)methyl]propan-1-amine
SMILESCCCNC(SCC)=[N+]1CCCC1
InChIInChI=1S/C10H20N2S/c1-3-7-11-10(13-4-2)12-8-5-6-9-12/h3-9H2,1-2H3/p+1
InChIKeyRLGGHUXBNHRLAR-UHFFFAOYSA-O
MW201.36 g/mol
LogP1.90
Rot. Bonds3

About N-[ethylsulfanyl(pyrrolidin-1-ium-1-ylidene)methyl]propan-1-amine

N-[ethylsulfanyl(pyrrolidin-1-ium-1-ylidene)methyl]propan-1-amine (PubChem CID 5067694) has the molecular formula C10H21N2S+ and a molecular weight of 201.36 g/mol. Its IUPAC name is N-[ethylsulfanyl(pyrrolidin-1-ium-1-ylidene)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[ethylsulfanyl(pyrrolidin-1-ium-1-ylidene)methyl]propan-1-amine
PubChem CID5067694
Molecular FormulaC10H21N2S+
Molecular Weight201.36 g/mol
Exact Mass201.14
IUPAC NameN-[ethylsulfanyl(pyrrolidin-1-ium-1-ylidene)methyl]propan-1-amine
SMILESCCCNC(SCC)=[N+]1CCCC1
InChIInChI=1S/C10H20N2S/c1-3-7-11-10(13-4-2)12-8-5-6-9-12/h3-9H2,1-2H3/p+1
InChIKeyRLGGHUXBNHRLAR-UHFFFAOYSA-O
XLogP1.90
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.36
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[ethylsulfanyl(pyrrolidin-1-ium-1-ylidene)methyl]propan-1-amine?
The IUPAC name of N-[ethylsulfanyl(pyrrolidin-1-ium-1-ylidene)methyl]propan-1-amine (CID 5067694) is N-[ethylsulfanyl(pyrrolidin-1-ium-1-ylidene)methyl]propan-1-amine.
What is the SMILES notation for N-[ethylsulfanyl(pyrrolidin-1-ium-1-ylidene)methyl]propan-1-amine?
The canonical SMILES for N-[ethylsulfanyl(pyrrolidin-1-ium-1-ylidene)methyl]propan-1-amine is CCCNC(SCC)=[N+]1CCCC1.
What is the InChIKey of N-[ethylsulfanyl(pyrrolidin-1-ium-1-ylidene)methyl]propan-1-amine?
The InChIKey is RLGGHUXBNHRLAR-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H20N2S/c1-3-7-11-10(13-4-2)12-8-5-6-9-12/h3-9H2,1-2H3/p+1.
What are the key properties of N-[ethylsulfanyl(pyrrolidin-1-ium-1-ylidene)methyl]propan-1-amine?
N-[ethylsulfanyl(pyrrolidin-1-ium-1-ylidene)methyl]propan-1-amine has a molecular weight of 201.36 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[ethylsulfanyl(pyrrolidin-1-ium-1-ylidene)methyl]propan-1-amine is sourced from PubChem (CID 5067694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).