dimethyl-[1-(2-methylidenebutylsulfanyl)ethylidene]azanium

C9H18NS+ — CID 71381290

IUPACdimethyl-[1-(2-methylidenebutylsulfanyl)ethylidene]azanium
SMILESC=C(CC)CSC(C)=[N+](C)C
InChIInChI=1S/C9H18NS/c1-6-8(2)7-11-9(3)10(4)5/h2,6-7H2,1,3-5H3/q+1
InChIKeyQBVWNBDVPAYGCA-UHFFFAOYSA-N
MW172.32 g/mol
LogP2.38
Rot. Bonds3

About dimethyl-[1-(2-methylidenebutylsulfanyl)ethylidene]azanium

dimethyl-[1-(2-methylidenebutylsulfanyl)ethylidene]azanium (PubChem CID 71381290) has the molecular formula C9H18NS+ and a molecular weight of 172.32 g/mol. Its IUPAC name is dimethyl-[1-(2-methylidenebutylsulfanyl)ethylidene]azanium.

Molecular Properties

Compound Namedimethyl-[1-(2-methylidenebutylsulfanyl)ethylidene]azanium
PubChem CID71381290
Molecular FormulaC9H18NS+
Molecular Weight172.32 g/mol
Exact Mass172.12
IUPAC Namedimethyl-[1-(2-methylidenebutylsulfanyl)ethylidene]azanium
SMILESC=C(CC)CSC(C)=[N+](C)C
InChIInChI=1S/C9H18NS/c1-6-8(2)7-11-9(3)10(4)5/h2,6-7H2,1,3-5H3/q+1
InChIKeyQBVWNBDVPAYGCA-UHFFFAOYSA-N
XLogP2.38
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.32
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[1-(2-methylidenebutylsulfanyl)ethylidene]azanium?
The IUPAC name of dimethyl-[1-(2-methylidenebutylsulfanyl)ethylidene]azanium (CID 71381290) is dimethyl-[1-(2-methylidenebutylsulfanyl)ethylidene]azanium.
What is the SMILES notation for dimethyl-[1-(2-methylidenebutylsulfanyl)ethylidene]azanium?
The canonical SMILES for dimethyl-[1-(2-methylidenebutylsulfanyl)ethylidene]azanium is C=C(CC)CSC(C)=[N+](C)C.
What is the InChIKey of dimethyl-[1-(2-methylidenebutylsulfanyl)ethylidene]azanium?
The InChIKey is QBVWNBDVPAYGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18NS/c1-6-8(2)7-11-9(3)10(4)5/h2,6-7H2,1,3-5H3/q+1.
What are the key properties of dimethyl-[1-(2-methylidenebutylsulfanyl)ethylidene]azanium?
dimethyl-[1-(2-methylidenebutylsulfanyl)ethylidene]azanium has a molecular weight of 172.32 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[1-(2-methylidenebutylsulfanyl)ethylidene]azanium is sourced from PubChem (CID 71381290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).