(5-chloro-1,1-dioxo-1-benzothiophen-3-yl)methanethiol

C9H7ClO2S2 — CID 117174579

IUPAC(5-chloro-1,1-dioxo-1-benzothiophen-3-yl)methanethiol
SMILESO=S1(=O)C=C(CS)c2cc(Cl)ccc21
InChIInChI=1S/C9H7ClO2S2/c10-7-1-2-9-8(3-7)6(4-13)5-14(9,11)12/h1-3,5,13H,4H2
InChIKeyFYKWXSMULOQADG-UHFFFAOYSA-N
MW246.74 g/mol
LogP2.40
Rot. Bonds1

About (5-chloro-1,1-dioxo-1-benzothiophen-3-yl)methanethiol

(5-chloro-1,1-dioxo-1-benzothiophen-3-yl)methanethiol (PubChem CID 117174579) has the molecular formula C9H7ClO2S2 and a molecular weight of 246.74 g/mol. Its IUPAC name is (5-chloro-1,1-dioxo-1-benzothiophen-3-yl)methanethiol.

Molecular Properties

Compound Name(5-chloro-1,1-dioxo-1-benzothiophen-3-yl)methanethiol
PubChem CID117174579
Molecular FormulaC9H7ClO2S2
Molecular Weight246.74 g/mol
Exact Mass245.96
IUPAC Name(5-chloro-1,1-dioxo-1-benzothiophen-3-yl)methanethiol
SMILESO=S1(=O)C=C(CS)c2cc(Cl)ccc21
InChIInChI=1S/C9H7ClO2S2/c10-7-1-2-9-8(3-7)6(4-13)5-14(9,11)12/h1-3,5,13H,4H2
InChIKeyFYKWXSMULOQADG-UHFFFAOYSA-N
XLogP2.40
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.74
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5-chloro-1,1-dioxo-1-benzothiophen-3-yl)methanethiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(5-chloro-1,1-dioxo-1-benzothiophen-3-yl)propan-2-ol
CID 117120821
[1-carboxy-2-(5-chloro-1,1-dioxo-1-benzothiophen-3-yl)ethyl]azanium chloride
CID 5458427
1-(6-chloro-1,1-dioxo-1-benzothiophen-3-yl)propan-2-ol
CID 117121969
1-(6-chloro-1,1-dioxo-1-benzothiophen-3-yl)-2-methylpropan-2-ol
CID 117121970
3-(6-chloro-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine
CID 117196248
(6-chloro-1,1-dioxo-1-benzothiophen-2-yl)methanethiol
CID 117179652
2-amino-3-(5-chloro-1-methylidene-1-oxo-1-benzothiophen-3-yl)propanoic acid
CID 88585926
6-chloro-3-(pyridin-3-yloxymethyl)-1-benzothiophene 1,1-dioxide
CID 117177899
2-(5-methoxy-1,1-dioxo-1-benzothiophen-3-yl)-N-methylethanamine
CID 117195650
6-chloro-1,1-dioxo-2,3-dihydrothiochromen-4-one
CID 2739106
(2,5-dichlorophenyl)methanethiol
CID 21489083
2-(4-chloro-1,1-dioxo-1-benzothiophen-3-yl)ethanamine
CID 117119437

Frequently Asked Questions

What is the IUPAC name of (5-chloro-1,1-dioxo-1-benzothiophen-3-yl)methanethiol?
The IUPAC name of (5-chloro-1,1-dioxo-1-benzothiophen-3-yl)methanethiol (CID 117174579) is (5-chloro-1,1-dioxo-1-benzothiophen-3-yl)methanethiol.
What is the SMILES notation for (5-chloro-1,1-dioxo-1-benzothiophen-3-yl)methanethiol?
The canonical SMILES for (5-chloro-1,1-dioxo-1-benzothiophen-3-yl)methanethiol is O=S1(=O)C=C(CS)c2cc(Cl)ccc21.
What is the InChIKey of (5-chloro-1,1-dioxo-1-benzothiophen-3-yl)methanethiol?
The InChIKey is FYKWXSMULOQADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClO2S2/c10-7-1-2-9-8(3-7)6(4-13)5-14(9,11)12/h1-3,5,13H,4H2.
What are the key properties of (5-chloro-1,1-dioxo-1-benzothiophen-3-yl)methanethiol?
(5-chloro-1,1-dioxo-1-benzothiophen-3-yl)methanethiol has a molecular weight of 246.74 g/mol, XLogP of 2.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-1,1-dioxo-1-benzothiophen-3-yl)methanethiol is sourced from PubChem (CID 117174579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).