(2,5-dichlorophenyl)methanethiol

C7H6Cl2S — CID 21489083

IUPAC(2,5-dichlorophenyl)methanethiol
SMILESSCc1cc(Cl)ccc1Cl
InChIInChI=1S/C7H6Cl2S/c8-6-1-2-7(9)5(3-6)4-10/h1-3,10H,4H2
InChIKeyOZLPKTUDTRJRAF-UHFFFAOYSA-N
MW193.10 g/mol
LogP3.42
Rot. Bonds1

About (2,5-dichlorophenyl)methanethiol

(2,5-dichlorophenyl)methanethiol (PubChem CID 21489083) has the molecular formula C7H6Cl2S and a molecular weight of 193.10 g/mol. Its IUPAC name is (2,5-dichlorophenyl)methanethiol.

Molecular Properties

Compound Name(2,5-dichlorophenyl)methanethiol
PubChem CID21489083
Molecular FormulaC7H6Cl2S
Molecular Weight193.10 g/mol
Exact Mass191.96
IUPAC Name(2,5-dichlorophenyl)methanethiol
SMILESSCc1cc(Cl)ccc1Cl
InChIInChI=1S/C7H6Cl2S/c8-6-1-2-7(9)5(3-6)4-10/h1-3,10H,4H2
InChIKeyOZLPKTUDTRJRAF-UHFFFAOYSA-N
XLogP3.42
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.10
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

azane;1,4-dichloro-2-(chloromethyl)benzene
CID 174958411
1,4-dichloro-2-(fluoromethyl)benzene
CID 175609206
(2,5-dichlorophenyl)methanamine;hydrochloride
CID 11356322
1,4-dichloro-2-[2-(2,4-dichlorophenyl)ethyl]benzene
CID 173469759
1-(2,5-dichlorophenyl)-N,N-dimethylmethanamine
CID 130557512
(2,5-dichlorophenyl)methoxyazanium
CID 3797844
4-(2,5-dichlorophenyl)butan-1-ol
CID 65316386
1,4-dichloro-2-[(4-chlorophenoxy)methyl]benzene
CID 65317932
4-[(2,5-dichlorophenyl)methyl]phenol
CID 21272497
4-[(2,5-dichlorophenyl)methyl]aniline
CID 21272493
1,2-dichloro-4-[(2,5-dichlorophenyl)methyl]-5-methylbenzene
CID 14252297
3-(2,5-dichlorophenyl)-N,2-dimethylpropan-1-amine
CID 64664114

Frequently Asked Questions

What is the IUPAC name of (2,5-dichlorophenyl)methanethiol?
The IUPAC name of (2,5-dichlorophenyl)methanethiol (CID 21489083) is (2,5-dichlorophenyl)methanethiol.
What is the SMILES notation for (2,5-dichlorophenyl)methanethiol?
The canonical SMILES for (2,5-dichlorophenyl)methanethiol is SCc1cc(Cl)ccc1Cl.
What is the InChIKey of (2,5-dichlorophenyl)methanethiol?
The InChIKey is OZLPKTUDTRJRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6Cl2S/c8-6-1-2-7(9)5(3-6)4-10/h1-3,10H,4H2.
What are the key properties of (2,5-dichlorophenyl)methanethiol?
(2,5-dichlorophenyl)methanethiol has a molecular weight of 193.10 g/mol, XLogP of 3.42, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dichlorophenyl)methanethiol is sourced from PubChem (CID 21489083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).