2-chloro-4-(4-methylpiperazin-1-yl)benzenethiol

C11H15ClN2S — CID 123332792

IUPAC2-chloro-4-(4-methylpiperazin-1-yl)benzenethiol
SMILESCN1CCN(c2ccc(S)c(Cl)c2)CC1
InChIInChI=1S/C11H15ClN2S/c1-13-4-6-14(7-5-13)9-2-3-11(15)10(12)8-9/h2-3,8,15H,4-7H2,1H3
InChIKeySMRRPWSCJHXFJB-UHFFFAOYSA-N
MW242.78 g/mol
LogP2.38
Rot. Bonds1

About 2-chloro-4-(4-methylpiperazin-1-yl)benzenethiol

2-chloro-4-(4-methylpiperazin-1-yl)benzenethiol (PubChem CID 123332792) has the molecular formula C11H15ClN2S and a molecular weight of 242.78 g/mol. Its IUPAC name is 2-chloro-4-(4-methylpiperazin-1-yl)benzenethiol.

Molecular Properties

Compound Name2-chloro-4-(4-methylpiperazin-1-yl)benzenethiol
PubChem CID123332792
Molecular FormulaC11H15ClN2S
Molecular Weight242.78 g/mol
Exact Mass242.06
IUPAC Name2-chloro-4-(4-methylpiperazin-1-yl)benzenethiol
SMILESCN1CCN(c2ccc(S)c(Cl)c2)CC1
InChIInChI=1S/C11H15ClN2S/c1-13-4-6-14(7-5-13)9-2-3-11(15)10(12)8-9/h2-3,8,15H,4-7H2,1H3
InChIKeySMRRPWSCJHXFJB-UHFFFAOYSA-N
XLogP2.38
TPSA6.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.78
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-Chlorophenyl)-4-(3-chloropropyl)piperazinium chloride
CID 13035120
1-(3-Chlorophenyl)-4-hexylpiperazine
CID 610696
1-(3-Chloro-phenyl)-4-pentyl-piperazine
CID 14960350
1-(3-Chloro-phenyl)-4-ethyl-piperazine
CID 14960352
1-(3-Chlorophenyl)-4-propylpiperazine
CID 14960353
1-Butyl-4-(3-chloro-phenyl)-piperazine
CID 14960354
1-(3-Chloro-phenyl)-4-isopropyl-piperazine
CID 14960356
1-sec-Butyl-4-(3-chloro-phenyl)-piperazine
CID 15665440
1-Allyl-4-(3-chloro-phenyl)-piperazine
CID 15665441
1-(3-Chlorophenyl)-4-(2-methylpropyl)piperazine
CID 44276538
1-(3-Chlorophenyl)-4-(3-chloropropyl)-piperazine
CID 101444
1-(3-Chlorophenyl)-4-octylpiperazine
CID 14960355

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(4-methylpiperazin-1-yl)benzenethiol?
The IUPAC name of 2-chloro-4-(4-methylpiperazin-1-yl)benzenethiol (CID 123332792) is 2-chloro-4-(4-methylpiperazin-1-yl)benzenethiol.
What is the SMILES notation for 2-chloro-4-(4-methylpiperazin-1-yl)benzenethiol?
The canonical SMILES for 2-chloro-4-(4-methylpiperazin-1-yl)benzenethiol is CN1CCN(c2ccc(S)c(Cl)c2)CC1.
What is the InChIKey of 2-chloro-4-(4-methylpiperazin-1-yl)benzenethiol?
The InChIKey is SMRRPWSCJHXFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2S/c1-13-4-6-14(7-5-13)9-2-3-11(15)10(12)8-9/h2-3,8,15H,4-7H2,1H3.
What are the key properties of 2-chloro-4-(4-methylpiperazin-1-yl)benzenethiol?
2-chloro-4-(4-methylpiperazin-1-yl)benzenethiol has a molecular weight of 242.78 g/mol, XLogP of 2.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(4-methylpiperazin-1-yl)benzenethiol is sourced from PubChem (CID 123332792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).