3-fluoro-4-methylsulfanyl-N-(oxolan-3-ylmethyl)aniline

C12H16FNOS — CID 115887991

IUPAC3-fluoro-4-methylsulfanyl-N-(oxolan-3-ylmethyl)aniline
SMILESCSc1ccc(NCC2CCOC2)cc1F
InChIInChI=1S/C12H16FNOS/c1-16-12-3-2-10(6-11(12)13)14-7-9-4-5-15-8-9/h2-3,6,9,14H,4-5,7-8H2,1H3
InChIKeyYQIAYOKJFMQNAJ-UHFFFAOYSA-N
MW241.33 g/mol
LogP3.00
Rot. Bonds4

About 3-fluoro-4-methylsulfanyl-N-(oxolan-3-ylmethyl)aniline

3-fluoro-4-methylsulfanyl-N-(oxolan-3-ylmethyl)aniline (PubChem CID 115887991) has the molecular formula C12H16FNOS and a molecular weight of 241.33 g/mol. Its IUPAC name is 3-fluoro-4-methylsulfanyl-N-(oxolan-3-ylmethyl)aniline.

Molecular Properties

Compound Name3-fluoro-4-methylsulfanyl-N-(oxolan-3-ylmethyl)aniline
PubChem CID115887991
Molecular FormulaC12H16FNOS
Molecular Weight241.33 g/mol
Exact Mass241.09
IUPAC Name3-fluoro-4-methylsulfanyl-N-(oxolan-3-ylmethyl)aniline
SMILESCSc1ccc(NCC2CCOC2)cc1F
InChIInChI=1S/C12H16FNOS/c1-16-12-3-2-10(6-11(12)13)14-7-9-4-5-15-8-9/h2-3,6,9,14H,4-5,7-8H2,1H3
InChIKeyYQIAYOKJFMQNAJ-UHFFFAOYSA-N
XLogP3.00
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(cyclopropylmethyl)-3-fluoro-4-methylsulfanylaniline
CID 130636979
3,4-diethoxy-N-(oxolan-3-ylmethyl)aniline
CID 43193089
3-iodo-4-methyl-N-(oxolan-3-ylmethyl)aniline
CID 43716317
4-N-(oxolan-3-ylmethyl)benzene-1,4-diamine
CID 62824000
3-ethylsulfanyl-N-(oxolan-3-ylmethyl)aniline
CID 115887989
2-methyl-5-(oxolan-3-ylmethylamino)benzenesulfonamide
CID 43203352
2,5-difluoro-N-(oxolan-3-ylmethyl)aniline
CID 43192592
3-chloro-4-fluoro-N-(oxan-4-ylmethyl)aniline
CID 62384448
4-[(dimethylamino)methyl]-N-(oxolan-3-ylmethyl)aniline
CID 43747336
2,6-difluoro-1-N-(oxolan-3-ylmethyl)benzene-1,4-diamine
CID 62823821
3-(difluoromethoxy)-4-methoxy-N-(oxan-3-ylmethyl)aniline
CID 63739495
2-fluoro-6-methyl-N-(oxolan-3-ylmethyl)aniline
CID 104843513

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methylsulfanyl-N-(oxolan-3-ylmethyl)aniline?
The IUPAC name of 3-fluoro-4-methylsulfanyl-N-(oxolan-3-ylmethyl)aniline (CID 115887991) is 3-fluoro-4-methylsulfanyl-N-(oxolan-3-ylmethyl)aniline.
What is the SMILES notation for 3-fluoro-4-methylsulfanyl-N-(oxolan-3-ylmethyl)aniline?
The canonical SMILES for 3-fluoro-4-methylsulfanyl-N-(oxolan-3-ylmethyl)aniline is CSc1ccc(NCC2CCOC2)cc1F.
What is the InChIKey of 3-fluoro-4-methylsulfanyl-N-(oxolan-3-ylmethyl)aniline?
The InChIKey is YQIAYOKJFMQNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNOS/c1-16-12-3-2-10(6-11(12)13)14-7-9-4-5-15-8-9/h2-3,6,9,14H,4-5,7-8H2,1H3.
What are the key properties of 3-fluoro-4-methylsulfanyl-N-(oxolan-3-ylmethyl)aniline?
3-fluoro-4-methylsulfanyl-N-(oxolan-3-ylmethyl)aniline has a molecular weight of 241.33 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methylsulfanyl-N-(oxolan-3-ylmethyl)aniline is sourced from PubChem (CID 115887991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).