(2-chloro-5-fluoro-4-methylphenyl)-(dimethylamino)methanethiol

C10H13ClFNS — CID 116909507

IUPAC(2-chloro-5-fluoro-4-methylphenyl)-(dimethylamino)methanethiol
SMILESCc1cc(Cl)c(C(S)N(C)C)cc1F
InChIInChI=1S/C10H13ClFNS/c1-6-4-8(11)7(5-9(6)12)10(14)13(2)3/h4-5,10,14H,1-3H3
InChIKeyJSJRMNZDUZKGAO-UHFFFAOYSA-N
MW233.74 g/mol
LogP3.28
Rot. Bonds2

About (2-chloro-5-fluoro-4-methylphenyl)-(dimethylamino)methanethiol

(2-chloro-5-fluoro-4-methylphenyl)-(dimethylamino)methanethiol (PubChem CID 116909507) has the molecular formula C10H13ClFNS and a molecular weight of 233.74 g/mol. Its IUPAC name is (2-chloro-5-fluoro-4-methylphenyl)-(dimethylamino)methanethiol.

Molecular Properties

Compound Name(2-chloro-5-fluoro-4-methylphenyl)-(dimethylamino)methanethiol
PubChem CID116909507
Molecular FormulaC10H13ClFNS
Molecular Weight233.74 g/mol
Exact Mass233.04
IUPAC Name(2-chloro-5-fluoro-4-methylphenyl)-(dimethylamino)methanethiol
SMILESCc1cc(Cl)c(C(S)N(C)C)cc1F
InChIInChI=1S/C10H13ClFNS/c1-6-4-8(11)7(5-9(6)12)10(14)13(2)3/h4-5,10,14H,1-3H3
InChIKeyJSJRMNZDUZKGAO-UHFFFAOYSA-N
XLogP3.28
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.74
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-chloro-5-fluoro-4-methylphenyl)-2-(dimethylamino)acetaldehyde
CID 116908742
2-[(2-chloro-5-fluoro-4-methylphenyl)-(dimethylamino)methyl]butanenitrile
CID 116913770
1-chloro-5-fluoro-4-methyl-2-propan-2-ylbenzene
CID 59135078
1-chloro-2,4-difluoro-5-methylbenzene
CID 58691509
dimethylamino-(4-fluoro-3-methylphenyl)methanethiol
CID 116909362
1-amino-1-(2-chloro-5-fluoro-4-methylphenyl)propan-2-ol
CID 116859639
2-chloro-5-fluoro-4-methylbenzenethiol
CID 91874485
1-(2-chloro-5-fluoro-4-methylphenyl)-2,2-dimethylbutane-1,4-diamine
CID 116934564
1-(2-chloro-5-fluoro-4-methylphenyl)-3-methylsulfanylpropan-1-ol
CID 116831182
1-(2-chloro-5-fluoro-4-methylphenyl)-2-methylsulfanylethanamine
CID 116830356
1-(2-chloro-5-fluoro-4-methylphenyl)-2-methylsulfanylethanol
CID 116830259
3-amino-3-(2-chloro-5-fluoro-4-methylphenyl)propanamide
CID 116850996

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-fluoro-4-methylphenyl)-(dimethylamino)methanethiol?
The IUPAC name of (2-chloro-5-fluoro-4-methylphenyl)-(dimethylamino)methanethiol (CID 116909507) is (2-chloro-5-fluoro-4-methylphenyl)-(dimethylamino)methanethiol.
What is the SMILES notation for (2-chloro-5-fluoro-4-methylphenyl)-(dimethylamino)methanethiol?
The canonical SMILES for (2-chloro-5-fluoro-4-methylphenyl)-(dimethylamino)methanethiol is Cc1cc(Cl)c(C(S)N(C)C)cc1F.
What is the InChIKey of (2-chloro-5-fluoro-4-methylphenyl)-(dimethylamino)methanethiol?
The InChIKey is JSJRMNZDUZKGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClFNS/c1-6-4-8(11)7(5-9(6)12)10(14)13(2)3/h4-5,10,14H,1-3H3.
What are the key properties of (2-chloro-5-fluoro-4-methylphenyl)-(dimethylamino)methanethiol?
(2-chloro-5-fluoro-4-methylphenyl)-(dimethylamino)methanethiol has a molecular weight of 233.74 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-fluoro-4-methylphenyl)-(dimethylamino)methanethiol is sourced from PubChem (CID 116909507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).