dimethylamino-(4-fluoro-3-methylphenyl)methanethiol

C10H14FNS — CID 116909362

IUPACdimethylamino-(4-fluoro-3-methylphenyl)methanethiol
SMILESCc1cc(C(S)N(C)C)ccc1F
InChIInChI=1S/C10H14FNS/c1-7-6-8(4-5-9(7)11)10(13)12(2)3/h4-6,10,13H,1-3H3
InChIKeyGWLOADYPEFXXSX-UHFFFAOYSA-N
MW199.29 g/mol
LogP2.62
Rot. Bonds2

About dimethylamino-(4-fluoro-3-methylphenyl)methanethiol

dimethylamino-(4-fluoro-3-methylphenyl)methanethiol (PubChem CID 116909362) has the molecular formula C10H14FNS and a molecular weight of 199.29 g/mol. Its IUPAC name is dimethylamino-(4-fluoro-3-methylphenyl)methanethiol.

Molecular Properties

Compound Namedimethylamino-(4-fluoro-3-methylphenyl)methanethiol
PubChem CID116909362
Molecular FormulaC10H14FNS
Molecular Weight199.29 g/mol
Exact Mass199.08
IUPAC Namedimethylamino-(4-fluoro-3-methylphenyl)methanethiol
SMILESCc1cc(C(S)N(C)C)ccc1F
InChIInChI=1S/C10H14FNS/c1-7-6-8(4-5-9(7)11)10(13)12(2)3/h4-6,10,13H,1-3H3
InChIKeyGWLOADYPEFXXSX-UHFFFAOYSA-N
XLogP2.62
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 52.62
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

(4-fluoro-3-methylphenyl)methanediol
CID 45090626
(1S)-1-(4-fluoro-3-methylphenyl)ethanamine
CID 45072346
2-(dimethylamino)-3-(4-fluoro-3-methylphenyl)butanenitrile
CID 82079823
1-(4-fluoro-3-methylphenyl)-N,N-dimethyl-N'-propan-2-ylethane-1,2-diamine
CID 116905981
4-(1-bromopropan-2-yl)-1-fluoro-2-methylbenzene
CID 82081986
(2-chloro-5-fluoro-4-methylphenyl)-(dimethylamino)methanethiol
CID 116909507
4-[chloro-(3,4-difluorophenyl)methyl]-1-fluoro-2-methylbenzene
CID 63431448
2-[dimethylamino-(4-fluoro-3-methylphenyl)methyl]-3-methylbutanoic acid
CID 116913163
2-[dimethylamino-(4-fluoro-3-methylphenyl)methyl]butanenitrile
CID 116913677
(1R)-1-(4-fluoro-3-methylphenyl)-2,2-dimethylpropan-1-amine;hydrochloride
CID 171247777
(1S)-1-(4-fluoro-3-methylphenyl)-2,2-dimethylpropan-1-amine;hydrochloride
CID 171241058
1-(4-fluoro-3-methylphenyl)-N'-methylmethanediamine
CID 116939268

Frequently Asked Questions

What is the IUPAC name of dimethylamino-(4-fluoro-3-methylphenyl)methanethiol?
The IUPAC name of dimethylamino-(4-fluoro-3-methylphenyl)methanethiol (CID 116909362) is dimethylamino-(4-fluoro-3-methylphenyl)methanethiol.
What is the SMILES notation for dimethylamino-(4-fluoro-3-methylphenyl)methanethiol?
The canonical SMILES for dimethylamino-(4-fluoro-3-methylphenyl)methanethiol is Cc1cc(C(S)N(C)C)ccc1F.
What is the InChIKey of dimethylamino-(4-fluoro-3-methylphenyl)methanethiol?
The InChIKey is GWLOADYPEFXXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14FNS/c1-7-6-8(4-5-9(7)11)10(13)12(2)3/h4-6,10,13H,1-3H3.
What are the key properties of dimethylamino-(4-fluoro-3-methylphenyl)methanethiol?
dimethylamino-(4-fluoro-3-methylphenyl)methanethiol has a molecular weight of 199.29 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethylamino-(4-fluoro-3-methylphenyl)methanethiol is sourced from PubChem (CID 116909362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).