2-(3-chloro-2-methylpropyl)sulfanylquinoxaline

C12H13ClN2S — CID 66103567

IUPAC2-(3-chloro-2-methylpropyl)sulfanylquinoxaline
SMILESCC(CCl)CSc1cnc2ccccc2n1
InChIInChI=1S/C12H13ClN2S/c1-9(6-13)8-16-12-7-14-10-4-2-3-5-11(10)15-12/h2-5,7,9H,6,8H2,1H3
InChIKeyUCRUSVCQWUVTNE-UHFFFAOYSA-N
MW252.77 g/mol
LogP3.60
Rot. Bonds4

About 2-(3-chloro-2-methylpropyl)sulfanylquinoxaline

2-(3-chloro-2-methylpropyl)sulfanylquinoxaline (PubChem CID 66103567) has the molecular formula C12H13ClN2S and a molecular weight of 252.77 g/mol. Its IUPAC name is 2-(3-chloro-2-methylpropyl)sulfanylquinoxaline.

Molecular Properties

Compound Name2-(3-chloro-2-methylpropyl)sulfanylquinoxaline
PubChem CID66103567
Molecular FormulaC12H13ClN2S
Molecular Weight252.77 g/mol
Exact Mass252.05
IUPAC Name2-(3-chloro-2-methylpropyl)sulfanylquinoxaline
SMILESCC(CCl)CSc1cnc2ccccc2n1
InChIInChI=1S/C12H13ClN2S/c1-9(6-13)8-16-12-7-14-10-4-2-3-5-11(10)15-12/h2-5,7,9H,6,8H2,1H3
InChIKeyUCRUSVCQWUVTNE-UHFFFAOYSA-N
XLogP3.60
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.77
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(Quinoxalin-2-ylsulfanyl)acetic acid
CID 736252
2-(2-Thienyl)quinoxaline
CID 251141
2-(Phenylsulfanyl)quinoxaline
CID 5100142
2-[(4-Chlorophenyl)sulfanyl]quinoxaline
CID 1480425
2-[(4-Methylphenyl)sulfanyl]quinoxaline
CID 3393241
N,N-dimethyl-2-(2-quinoxalinylsulfanyl)acetamide
CID 3749686
2-[(2-Chlorophenyl)sulfanyl]quinoxaline
CID 3740927
2-(Methylsulfonyl)quinoxaline
CID 85363
1-(3-Methyl-1-piperidinyl)-2-(2-quinoxalinylthio)ethanone
CID 4134237
2-(2-Quinoxalinylsulfanyl)propanoic acid
CID 4312795
2-(Methylsulfanyl)quinoxaline
CID 351427
Methyl 2-(2-quinoxalinylsulfanyl)acetate
CID 2763606

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methylpropyl)sulfanylquinoxaline?
The IUPAC name of 2-(3-chloro-2-methylpropyl)sulfanylquinoxaline (CID 66103567) is 2-(3-chloro-2-methylpropyl)sulfanylquinoxaline.
What is the SMILES notation for 2-(3-chloro-2-methylpropyl)sulfanylquinoxaline?
The canonical SMILES for 2-(3-chloro-2-methylpropyl)sulfanylquinoxaline is CC(CCl)CSc1cnc2ccccc2n1.
What is the InChIKey of 2-(3-chloro-2-methylpropyl)sulfanylquinoxaline?
The InChIKey is UCRUSVCQWUVTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2S/c1-9(6-13)8-16-12-7-14-10-4-2-3-5-11(10)15-12/h2-5,7,9H,6,8H2,1H3.
What are the key properties of 2-(3-chloro-2-methylpropyl)sulfanylquinoxaline?
2-(3-chloro-2-methylpropyl)sulfanylquinoxaline has a molecular weight of 252.77 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methylpropyl)sulfanylquinoxaline is sourced from PubChem (CID 66103567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).