(N-tert-butylanilino)-dimethylsulfanium chloride

C12H20ClNS — CID 21424867

IUPAC(N-tert-butylanilino)-dimethylsulfanium chloride
SMILESC[S+](C)N(c1ccccc1)C(C)(C)C.[Cl-]
InChIInChI=1S/C12H20NS.ClH/c1-12(2,3)13(14(4)5)11-9-7-6-8-10-11;/h6-10H,1-5H3;1H/q+1;/p-1
InChIKeyUDPRVJZSUPIUQM-UHFFFAOYSA-M
MW245.82 g/mol
LogP0.09
Rot. Bonds2

About (N-tert-butylanilino)-dimethylsulfanium chloride

(N-tert-butylanilino)-dimethylsulfanium chloride (PubChem CID 21424867) has the molecular formula C12H20ClNS and a molecular weight of 245.82 g/mol. Its IUPAC name is (N-tert-butylanilino)-dimethylsulfanium chloride.

Molecular Properties

Compound Name(N-tert-butylanilino)-dimethylsulfanium chloride
PubChem CID21424867
Molecular FormulaC12H20ClNS
Molecular Weight245.82 g/mol
Exact Mass245.10
IUPAC Name(N-tert-butylanilino)-dimethylsulfanium chloride
SMILESC[S+](C)N(c1ccccc1)C(C)(C)C.[Cl-]
InChIInChI=1S/C12H20NS.ClH/c1-12(2,3)13(14(4)5)11-9-7-6-8-10-11;/h6-10H,1-5H3;1H/q+1;/p-1
InChIKeyUDPRVJZSUPIUQM-UHFFFAOYSA-M
XLogP0.09
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.82
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (N-tert-butylanilino)-dimethylsulfanium chloride?
The IUPAC name of (N-tert-butylanilino)-dimethylsulfanium chloride (CID 21424867) is (N-tert-butylanilino)-dimethylsulfanium chloride.
What is the SMILES notation for (N-tert-butylanilino)-dimethylsulfanium chloride?
The canonical SMILES for (N-tert-butylanilino)-dimethylsulfanium chloride is C[S+](C)N(c1ccccc1)C(C)(C)C.[Cl-].
What is the InChIKey of (N-tert-butylanilino)-dimethylsulfanium chloride?
The InChIKey is UDPRVJZSUPIUQM-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H20NS.ClH/c1-12(2,3)13(14(4)5)11-9-7-6-8-10-11;/h6-10H,1-5H3;1H/q+1;/p-1.
What are the key properties of (N-tert-butylanilino)-dimethylsulfanium chloride?
(N-tert-butylanilino)-dimethylsulfanium chloride has a molecular weight of 245.82 g/mol, XLogP of 0.09, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (N-tert-butylanilino)-dimethylsulfanium chloride is sourced from PubChem (CID 21424867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).