(5-chlorothiophen-2-yl)sulfonylmethanethiol

C5H5ClO2S3 — CID 117036877

IUPAC(5-chlorothiophen-2-yl)sulfonylmethanethiol
SMILESO=S(=O)(CS)c1ccc(Cl)s1
InChIInChI=1S/C5H5ClO2S3/c6-4-1-2-5(10-4)11(7,8)3-9/h1-2,9H,3H2
InChIKeyCSUDHTGCNMBDQQ-UHFFFAOYSA-N
MW228.75 g/mol
LogP2.06
Rot. Bonds2

About (5-chlorothiophen-2-yl)sulfonylmethanethiol

(5-chlorothiophen-2-yl)sulfonylmethanethiol (PubChem CID 117036877) has the molecular formula C5H5ClO2S3 and a molecular weight of 228.75 g/mol. Its IUPAC name is (5-chlorothiophen-2-yl)sulfonylmethanethiol.

Molecular Properties

Compound Name(5-chlorothiophen-2-yl)sulfonylmethanethiol
PubChem CID117036877
Molecular FormulaC5H5ClO2S3
Molecular Weight228.75 g/mol
Exact Mass227.91
IUPAC Name(5-chlorothiophen-2-yl)sulfonylmethanethiol
SMILESO=S(=O)(CS)c1ccc(Cl)s1
InChIInChI=1S/C5H5ClO2S3/c6-4-1-2-5(10-4)11(7,8)3-9/h1-2,9H,3H2
InChIKeyCSUDHTGCNMBDQQ-UHFFFAOYSA-N
XLogP2.06
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.75
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (5-chlorothiophen-2-yl)sulfonylmethanethiol?
The IUPAC name of (5-chlorothiophen-2-yl)sulfonylmethanethiol (CID 117036877) is (5-chlorothiophen-2-yl)sulfonylmethanethiol.
What is the SMILES notation for (5-chlorothiophen-2-yl)sulfonylmethanethiol?
The canonical SMILES for (5-chlorothiophen-2-yl)sulfonylmethanethiol is O=S(=O)(CS)c1ccc(Cl)s1.
What is the InChIKey of (5-chlorothiophen-2-yl)sulfonylmethanethiol?
The InChIKey is CSUDHTGCNMBDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5ClO2S3/c6-4-1-2-5(10-4)11(7,8)3-9/h1-2,9H,3H2.
What are the key properties of (5-chlorothiophen-2-yl)sulfonylmethanethiol?
(5-chlorothiophen-2-yl)sulfonylmethanethiol has a molecular weight of 228.75 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorothiophen-2-yl)sulfonylmethanethiol is sourced from PubChem (CID 117036877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).