2-(4-fluoro-2-methylphenyl)sulfanyl-3-methylbutan-1-amine

C12H18FNS — CID 117035470

IUPAC2-(4-fluoro-2-methylphenyl)sulfanyl-3-methylbutan-1-amine
SMILESCc1cc(F)ccc1SC(CN)C(C)C
InChIInChI=1S/C12H18FNS/c1-8(2)12(7-14)15-11-5-4-10(13)6-9(11)3/h4-6,8,12H,7,14H2,1-3H3
InChIKeyGKPVTQVBRZOZCJ-UHFFFAOYSA-N
MW227.35 g/mol
LogP3.21
Rot. Bonds4

About 2-(4-fluoro-2-methylphenyl)sulfanyl-3-methylbutan-1-amine

2-(4-fluoro-2-methylphenyl)sulfanyl-3-methylbutan-1-amine (PubChem CID 117035470) has the molecular formula C12H18FNS and a molecular weight of 227.35 g/mol. Its IUPAC name is 2-(4-fluoro-2-methylphenyl)sulfanyl-3-methylbutan-1-amine.

Molecular Properties

Compound Name2-(4-fluoro-2-methylphenyl)sulfanyl-3-methylbutan-1-amine
PubChem CID117035470
Molecular FormulaC12H18FNS
Molecular Weight227.35 g/mol
Exact Mass227.11
IUPAC Name2-(4-fluoro-2-methylphenyl)sulfanyl-3-methylbutan-1-amine
SMILESCc1cc(F)ccc1SC(CN)C(C)C
InChIInChI=1S/C12H18FNS/c1-8(2)12(7-14)15-11-5-4-10(13)6-9(11)3/h4-6,8,12H,7,14H2,1-3H3
InChIKeyGKPVTQVBRZOZCJ-UHFFFAOYSA-N
XLogP3.21
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-fluoro-2-methylphenyl)sulfanylpropan-1-amine
CID 82505973
3-(4-fluoro-2-methylphenyl)sulfanylbutan-1-amine
CID 117032656
(4-fluoro-2-methylphenyl)sulfanylmethanamine
CID 117032403
4-fluoro-2-methyl-1-methylsulfanylbenzene
CID 53414601
4-fluoro-2-methyl-1-(1,2,2-trifluoroethylsulfanyl)benzene
CID 175022651
[5-fluoro-2-(3-methylbutan-2-ylsulfanyl)phenyl]methanamine
CID 107752002
(4-fluoro-2-methylphenyl) propanedithioate
CID 129075399
2-[4-(2,4-difluorophenyl)sulfanyl-3-methylphenyl]ethanamine
CID 55240458
(5-fluoro-2-propan-2-ylsulfanylphenyl)methanamine
CID 63673498
2-[(5-fluoro-2-methylphenyl)methylsulfanyl]propan-1-amine
CID 105371930
2-(4-fluoro-2-methylphenyl)sulfanylacetonitrile
CID 117033959
4-amino-1-(4-fluoro-2-methylphenyl)-3-methylbutan-2-one
CID 114350390

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-2-methylphenyl)sulfanyl-3-methylbutan-1-amine?
The IUPAC name of 2-(4-fluoro-2-methylphenyl)sulfanyl-3-methylbutan-1-amine (CID 117035470) is 2-(4-fluoro-2-methylphenyl)sulfanyl-3-methylbutan-1-amine.
What is the SMILES notation for 2-(4-fluoro-2-methylphenyl)sulfanyl-3-methylbutan-1-amine?
The canonical SMILES for 2-(4-fluoro-2-methylphenyl)sulfanyl-3-methylbutan-1-amine is Cc1cc(F)ccc1SC(CN)C(C)C.
What is the InChIKey of 2-(4-fluoro-2-methylphenyl)sulfanyl-3-methylbutan-1-amine?
The InChIKey is GKPVTQVBRZOZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNS/c1-8(2)12(7-14)15-11-5-4-10(13)6-9(11)3/h4-6,8,12H,7,14H2,1-3H3.
What are the key properties of 2-(4-fluoro-2-methylphenyl)sulfanyl-3-methylbutan-1-amine?
2-(4-fluoro-2-methylphenyl)sulfanyl-3-methylbutan-1-amine has a molecular weight of 227.35 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-2-methylphenyl)sulfanyl-3-methylbutan-1-amine is sourced from PubChem (CID 117035470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).