2-methylsulfanylethyl-bis(prop-2-enyl)azanium

C9H18NS+ — CID 168757762

IUPAC2-methylsulfanylethyl-bis(prop-2-enyl)azanium
SMILESC=CC[NH+](CC=C)CCSC
InChIInChI=1S/C9H17NS/c1-4-6-10(7-5-2)8-9-11-3/h4-5H,1-2,6-9H2,3H3/p+1
InChIKeyQBTVZQIMQAHJEL-UHFFFAOYSA-O
MW172.32 g/mol
LogP0.61
Rot. Bonds7

About 2-methylsulfanylethyl-bis(prop-2-enyl)azanium

2-methylsulfanylethyl-bis(prop-2-enyl)azanium (PubChem CID 168757762) has the molecular formula C9H18NS+ and a molecular weight of 172.32 g/mol. Its IUPAC name is 2-methylsulfanylethyl-bis(prop-2-enyl)azanium.

Molecular Properties

Compound Name2-methylsulfanylethyl-bis(prop-2-enyl)azanium
PubChem CID168757762
Molecular FormulaC9H18NS+
Molecular Weight172.32 g/mol
Exact Mass172.12
IUPAC Name2-methylsulfanylethyl-bis(prop-2-enyl)azanium
SMILESC=CC[NH+](CC=C)CCSC
InChIInChI=1S/C9H17NS/c1-4-6-10(7-5-2)8-9-11-3/h4-5H,1-2,6-9H2,3H3/p+1
InChIKeyQBTVZQIMQAHJEL-UHFFFAOYSA-O
XLogP0.61
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.32
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanylethyl-bis(prop-2-enyl)azanium?
The IUPAC name of 2-methylsulfanylethyl-bis(prop-2-enyl)azanium (CID 168757762) is 2-methylsulfanylethyl-bis(prop-2-enyl)azanium.
What is the SMILES notation for 2-methylsulfanylethyl-bis(prop-2-enyl)azanium?
The canonical SMILES for 2-methylsulfanylethyl-bis(prop-2-enyl)azanium is C=CC[NH+](CC=C)CCSC.
What is the InChIKey of 2-methylsulfanylethyl-bis(prop-2-enyl)azanium?
The InChIKey is QBTVZQIMQAHJEL-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H17NS/c1-4-6-10(7-5-2)8-9-11-3/h4-5H,1-2,6-9H2,3H3/p+1.
What are the key properties of 2-methylsulfanylethyl-bis(prop-2-enyl)azanium?
2-methylsulfanylethyl-bis(prop-2-enyl)azanium has a molecular weight of 172.32 g/mol, XLogP of 0.61, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylethyl-bis(prop-2-enyl)azanium is sourced from PubChem (CID 168757762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).