2-(dichloromethylsulfanyl)thiophene;thiophene-2-thiol

C9H8Cl2S4 — CID 67598519

IUPAC2-(dichloromethylsulfanyl)thiophene;thiophene-2-thiol
SMILESClC(Cl)Sc1cccs1.Sc1cccs1
InChIInChI=1S/C5H4Cl2S2.C4H4S2/c6-5(7)9-4-2-1-3-8-4;5-4-2-1-3-6-4/h1-3,5H;1-3,5H
InChIKeyBVXUWDAWVWKMJX-UHFFFAOYSA-N
MW315.34 g/mol
LogP5.64
Rot. Bonds2

About 2-(dichloromethylsulfanyl)thiophene;thiophene-2-thiol

2-(dichloromethylsulfanyl)thiophene;thiophene-2-thiol (PubChem CID 67598519) has the molecular formula C9H8Cl2S4 and a molecular weight of 315.34 g/mol. Its IUPAC name is 2-(dichloromethylsulfanyl)thiophene;thiophene-2-thiol.

Molecular Properties

Compound Name2-(dichloromethylsulfanyl)thiophene;thiophene-2-thiol
PubChem CID67598519
Molecular FormulaC9H8Cl2S4
Molecular Weight315.34 g/mol
Exact Mass313.89
IUPAC Name2-(dichloromethylsulfanyl)thiophene;thiophene-2-thiol
SMILESClC(Cl)Sc1cccs1.Sc1cccs1
InChIInChI=1S/C5H4Cl2S2.C4H4S2/c6-5(7)9-4-2-1-3-8-4;5-4-2-1-3-6-4/h1-3,5H;1-3,5H
InChIKeyBVXUWDAWVWKMJX-UHFFFAOYSA-N
XLogP5.64
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.34
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1-chloro-2,2,2-trifluoroethyl)sulfanylthiophene
CID 134833025
ethane-1,2-diamine;thiophene-2-thiol
CID 143882980
2-[(2S)-butan-2-yl]sulfanylthiophene
CID 89122667
N-methyl-2-thiophen-2-ylsulfanylpropan-1-amine
CID 62578598
(2S)-2-(3-chlorophenyl)-2-thiophen-2-ylsulfanylacetic acid
CID 95242000
2-(3-chlorophenyl)-2-thiophen-2-ylsulfanylacetic acid
CID 54593658
3,3,3-trifluoro-2-thiophen-2-ylsulfanylpropan-1-amine
CID 43753036
2-thiophen-2-ylsulfanylpentan-3-one
CID 64866095
1-(4-chlorophenyl)-2-thiophen-2-ylsulfanylpropan-1-one
CID 43801868
4-chloro-2-thiophen-2-ylsulfanyl-1,3-thiazole
CID 83156010
2-(2,4-dichlorophenyl)sulfanylthiophene
CID 175549844
chloro(trithiophen-2-yl)phosphanium
CID 102332443

Frequently Asked Questions

What is the IUPAC name of 2-(dichloromethylsulfanyl)thiophene;thiophene-2-thiol?
The IUPAC name of 2-(dichloromethylsulfanyl)thiophene;thiophene-2-thiol (CID 67598519) is 2-(dichloromethylsulfanyl)thiophene;thiophene-2-thiol.
What is the SMILES notation for 2-(dichloromethylsulfanyl)thiophene;thiophene-2-thiol?
The canonical SMILES for 2-(dichloromethylsulfanyl)thiophene;thiophene-2-thiol is ClC(Cl)Sc1cccs1.Sc1cccs1.
What is the InChIKey of 2-(dichloromethylsulfanyl)thiophene;thiophene-2-thiol?
The InChIKey is BVXUWDAWVWKMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4Cl2S2.C4H4S2/c6-5(7)9-4-2-1-3-8-4;5-4-2-1-3-6-4/h1-3,5H;1-3,5H.
What are the key properties of 2-(dichloromethylsulfanyl)thiophene;thiophene-2-thiol?
2-(dichloromethylsulfanyl)thiophene;thiophene-2-thiol has a molecular weight of 315.34 g/mol, XLogP of 5.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dichloromethylsulfanyl)thiophene;thiophene-2-thiol is sourced from PubChem (CID 67598519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).