[3-(2-aminoethyl)-2-methylphenyl]-fluoromethanethiol

C10H14FNS — CID 142641028

IUPAC[3-(2-aminoethyl)-2-methylphenyl]-fluoromethanethiol
SMILESCc1c(CCN)cccc1C(F)S
InChIInChI=1S/C10H14FNS/c1-7-8(5-6-12)3-2-4-9(7)10(11)13/h2-4,10,13H,5-6,12H2,1H3
InChIKeyJKJKNSPTYCUBBP-UHFFFAOYSA-N
MW199.29 g/mol
LogP2.39
Rot. Bonds3

About [3-(2-aminoethyl)-2-methylphenyl]-fluoromethanethiol

[3-(2-aminoethyl)-2-methylphenyl]-fluoromethanethiol (PubChem CID 142641028) has the molecular formula C10H14FNS and a molecular weight of 199.29 g/mol. Its IUPAC name is [3-(2-aminoethyl)-2-methylphenyl]-fluoromethanethiol.

Molecular Properties

Compound Name[3-(2-aminoethyl)-2-methylphenyl]-fluoromethanethiol
PubChem CID142641028
Molecular FormulaC10H14FNS
Molecular Weight199.29 g/mol
Exact Mass199.08
IUPAC Name[3-(2-aminoethyl)-2-methylphenyl]-fluoromethanethiol
SMILESCc1c(CCN)cccc1C(F)S
InChIInChI=1S/C10H14FNS/c1-7-8(5-6-12)3-2-4-9(7)10(11)13/h2-4,10,13H,5-6,12H2,1H3
InChIKeyJKJKNSPTYCUBBP-UHFFFAOYSA-N
XLogP2.39
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 52.39
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

2-[2-(1-fluoro-2-methylpropyl)phenyl]ethanamine
CID 115020375
2-[2-methyl-3-(trifluoromethyl)phenyl]ethanamine;hydrochloride
CID 19704221
2-[2-(1,1,1-trifluoropropan-2-yl)phenyl]ethanamine
CID 115029972
2-amino-1-(3-fluoro-2-methylphenyl)ethanol
CID 83695306
(1S)-1-(3-fluoro-2-methylphenyl)propane-1,3-diamine
CID 131199254
2-(3-cyclobutyl-2-methylphenyl)ethanamine
CID 142992791
ethane;2-(2-methylphenyl)ethanamine
CID 91237349
(1S)-2,2-difluoro-1-(3-fluoro-2-methylphenyl)ethanamine
CID 130700725
2-[3-(2-aminoethyl)-2-bromophenyl]ethanamine
CID 170868655
(1S)-1-(3-fluoro-2-methylphenyl)-2-methylpropan-1-amine
CID 55253692
2-(3-propan-2-yl-1-benzothiophen-7-yl)ethanamine
CID 84685160
(1R)-3,3-difluoro-1-(3-fluoro-2-methylphenyl)propan-1-amine;hydrochloride
CID 171313633

Frequently Asked Questions

What is the IUPAC name of [3-(2-aminoethyl)-2-methylphenyl]-fluoromethanethiol?
The IUPAC name of [3-(2-aminoethyl)-2-methylphenyl]-fluoromethanethiol (CID 142641028) is [3-(2-aminoethyl)-2-methylphenyl]-fluoromethanethiol.
What is the SMILES notation for [3-(2-aminoethyl)-2-methylphenyl]-fluoromethanethiol?
The canonical SMILES for [3-(2-aminoethyl)-2-methylphenyl]-fluoromethanethiol is Cc1c(CCN)cccc1C(F)S.
What is the InChIKey of [3-(2-aminoethyl)-2-methylphenyl]-fluoromethanethiol?
The InChIKey is JKJKNSPTYCUBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14FNS/c1-7-8(5-6-12)3-2-4-9(7)10(11)13/h2-4,10,13H,5-6,12H2,1H3.
What are the key properties of [3-(2-aminoethyl)-2-methylphenyl]-fluoromethanethiol?
[3-(2-aminoethyl)-2-methylphenyl]-fluoromethanethiol has a molecular weight of 199.29 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-aminoethyl)-2-methylphenyl]-fluoromethanethiol is sourced from PubChem (CID 142641028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).