1-(5-chlorothiophen-3-yl)-2-methylpropane-2-thiol

C8H11ClS2 — CID 166897308

IUPAC1-(5-chlorothiophen-3-yl)-2-methylpropane-2-thiol
SMILESCC(C)(S)Cc1csc(Cl)c1
InChIInChI=1S/C8H11ClS2/c1-8(2,10)4-6-3-7(9)11-5-6/h3,5,10H,4H2,1-2H3
InChIKeyTZGHLYGVKNIRFO-UHFFFAOYSA-N
MW206.76 g/mol
LogP3.65
Rot. Bonds2

About 1-(5-chlorothiophen-3-yl)-2-methylpropane-2-thiol

1-(5-chlorothiophen-3-yl)-2-methylpropane-2-thiol (PubChem CID 166897308) has the molecular formula C8H11ClS2 and a molecular weight of 206.76 g/mol. Its IUPAC name is 1-(5-chlorothiophen-3-yl)-2-methylpropane-2-thiol.

Molecular Properties

Compound Name1-(5-chlorothiophen-3-yl)-2-methylpropane-2-thiol
PubChem CID166897308
Molecular FormulaC8H11ClS2
Molecular Weight206.76 g/mol
Exact Mass206.00
IUPAC Name1-(5-chlorothiophen-3-yl)-2-methylpropane-2-thiol
SMILESCC(C)(S)Cc1csc(Cl)c1
InChIInChI=1S/C8H11ClS2/c1-8(2,10)4-6-3-7(9)11-5-6/h3,5,10H,4H2,1-2H3
InChIKeyTZGHLYGVKNIRFO-UHFFFAOYSA-N
XLogP3.65
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.76
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-3-yl)-2-methylpropane-2-thiol?
The IUPAC name of 1-(5-chlorothiophen-3-yl)-2-methylpropane-2-thiol (CID 166897308) is 1-(5-chlorothiophen-3-yl)-2-methylpropane-2-thiol.
What is the SMILES notation for 1-(5-chlorothiophen-3-yl)-2-methylpropane-2-thiol?
The canonical SMILES for 1-(5-chlorothiophen-3-yl)-2-methylpropane-2-thiol is CC(C)(S)Cc1csc(Cl)c1.
What is the InChIKey of 1-(5-chlorothiophen-3-yl)-2-methylpropane-2-thiol?
The InChIKey is TZGHLYGVKNIRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClS2/c1-8(2,10)4-6-3-7(9)11-5-6/h3,5,10H,4H2,1-2H3.
What are the key properties of 1-(5-chlorothiophen-3-yl)-2-methylpropane-2-thiol?
1-(5-chlorothiophen-3-yl)-2-methylpropane-2-thiol has a molecular weight of 206.76 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-3-yl)-2-methylpropane-2-thiol is sourced from PubChem (CID 166897308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).