[2-fluoro-4-(methylamino)phenyl]methanethiol

C8H10FNS — CID 176555737

IUPAC[2-fluoro-4-(methylamino)phenyl]methanethiol
SMILESCNc1ccc(CS)c(F)c1
InChIInChI=1S/C8H10FNS/c1-10-7-3-2-6(5-11)8(9)4-7/h2-4,10-11H,5H2,1H3
InChIKeyQSBUBOLJCWJJEL-UHFFFAOYSA-N
MW171.24 g/mol
LogP2.30
Rot. Bonds2

About [2-fluoro-4-(methylamino)phenyl]methanethiol

[2-fluoro-4-(methylamino)phenyl]methanethiol (PubChem CID 176555737) has the molecular formula C8H10FNS and a molecular weight of 171.24 g/mol. Its IUPAC name is [2-fluoro-4-(methylamino)phenyl]methanethiol.

Molecular Properties

Compound Name[2-fluoro-4-(methylamino)phenyl]methanethiol
PubChem CID176555737
Molecular FormulaC8H10FNS
Molecular Weight171.24 g/mol
Exact Mass171.05
IUPAC Name[2-fluoro-4-(methylamino)phenyl]methanethiol
SMILESCNc1ccc(CS)c(F)c1
InChIInChI=1S/C8H10FNS/c1-10-7-3-2-6(5-11)8(9)4-7/h2-4,10-11H,5H2,1H3
InChIKeyQSBUBOLJCWJJEL-UHFFFAOYSA-N
XLogP2.30
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,4-difluoro-N-methylaniline;ethane
CID 143398651
4-fluoro-3-(fluoromethyl)-N-methylaniline
CID 118176037
3,4-difluoro-N-methylaniline;methanimine
CID 144600669
3-(aminomethyl)-4-fluoro-N-methylaniline
CID 82502624
4-[(2-fluoro-4-methoxyphenyl)methoxy]-N-methylaniline
CID 102878273
4-ethoxy-3-fluoro-N-methylaniline
CID 68516738
3-fluoro-4-methoxy-N-methylaniline
CID 21307269
4-[[2,6-difluoro-4-(methylamino)phenyl]methyl]-3,5-difluoro-N-methylaniline
CID 69469933
3-fluoro-N-methyl-4-(trifluoromethyl)aniline;hydrochloride
CID 155973042
ethane;[4-(methylamino)phenyl]methanethiol
CID 143570077
3-chloro-4-fluoro-N-methylaniline;ethane
CID 142993697
3-fluoro-N-methyl-4-(methylsulfonylmethoxy)aniline
CID 71179322

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-(methylamino)phenyl]methanethiol?
The IUPAC name of [2-fluoro-4-(methylamino)phenyl]methanethiol (CID 176555737) is [2-fluoro-4-(methylamino)phenyl]methanethiol.
What is the SMILES notation for [2-fluoro-4-(methylamino)phenyl]methanethiol?
The canonical SMILES for [2-fluoro-4-(methylamino)phenyl]methanethiol is CNc1ccc(CS)c(F)c1.
What is the InChIKey of [2-fluoro-4-(methylamino)phenyl]methanethiol?
The InChIKey is QSBUBOLJCWJJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10FNS/c1-10-7-3-2-6(5-11)8(9)4-7/h2-4,10-11H,5H2,1H3.
What are the key properties of [2-fluoro-4-(methylamino)phenyl]methanethiol?
[2-fluoro-4-(methylamino)phenyl]methanethiol has a molecular weight of 171.24 g/mol, XLogP of 2.30, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-(methylamino)phenyl]methanethiol is sourced from PubChem (CID 176555737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).