3-[2-fluoro-4-[(2-methylpropylamino)methyl]phenyl]sulfanylpropane-1,2-diol

C14H22FNO2S — CID 79671989

IUPAC3-[2-fluoro-4-[(2-methylpropylamino)methyl]phenyl]sulfanylpropane-1,2-diol
SMILESCC(C)CNCc1ccc(SCC(O)CO)c(F)c1
InChIInChI=1S/C14H22FNO2S/c1-10(2)6-16-7-11-3-4-14(13(15)5-11)19-9-12(18)8-17/h3-5,10,12,16-18H,6-9H2,1-2H3
InChIKeyMTZDTAZNCVCFJJ-UHFFFAOYSA-N
MW287.40 g/mol
LogP2.02
Rot. Bonds8

About 3-[2-fluoro-4-[(2-methylpropylamino)methyl]phenyl]sulfanylpropane-1,2-diol

3-[2-fluoro-4-[(2-methylpropylamino)methyl]phenyl]sulfanylpropane-1,2-diol (PubChem CID 79671989) has the molecular formula C14H22FNO2S and a molecular weight of 287.40 g/mol. Its IUPAC name is 3-[2-fluoro-4-[(2-methylpropylamino)methyl]phenyl]sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name3-[2-fluoro-4-[(2-methylpropylamino)methyl]phenyl]sulfanylpropane-1,2-diol
PubChem CID79671989
Molecular FormulaC14H22FNO2S
Molecular Weight287.40 g/mol
Exact Mass287.14
IUPAC Name3-[2-fluoro-4-[(2-methylpropylamino)methyl]phenyl]sulfanylpropane-1,2-diol
SMILESCC(C)CNCc1ccc(SCC(O)CO)c(F)c1
InChIInChI=1S/C14H22FNO2S/c1-10(2)6-16-7-11-3-4-14(13(15)5-11)19-9-12(18)8-17/h3-5,10,12,16-18H,6-9H2,1-2H3
InChIKeyMTZDTAZNCVCFJJ-UHFFFAOYSA-N
XLogP2.02
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropane-1,2-diol
CID 114865025
3-[2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropane-1,2-diol
CID 79670453
3-[2-chloro-4-(ethylaminomethyl)phenyl]sulfanylpropane-1,2-diol
CID 81160010
3-[2,6-difluoro-4-[(2-methylpropylamino)methyl]phenoxy]propane-1,2-diol
CID 82850259
N-[[4-(4-bromophenyl)sulfanyl-3-fluorophenyl]methyl]-2-methylpropan-1-amine
CID 63809916
N-[(4-cyclopentylsulfanyl-3-fluorophenyl)methyl]-2-methylpropan-1-amine
CID 63814069
1-ethoxy-3-[2-fluoro-4-[(2-methylpropylamino)methyl]phenoxy]propan-2-ol
CID 107688740
4-(2,3-dihydroxypropylsulfanyl)-3-fluorobenzonitrile
CID 79014855
4-(2,3-dihydroxypropylsulfanyl)-3-fluorobenzoic acid
CID 79672426
2-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]sulfanylethanol
CID 81159397
methyl 2-fluoro-4-[(2-methylpropylamino)methyl]benzoate
CID 106699480
N-[[3-fluoro-4-(2-fluoroethoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 107689008

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-[(2-methylpropylamino)methyl]phenyl]sulfanylpropane-1,2-diol?
The IUPAC name of 3-[2-fluoro-4-[(2-methylpropylamino)methyl]phenyl]sulfanylpropane-1,2-diol (CID 79671989) is 3-[2-fluoro-4-[(2-methylpropylamino)methyl]phenyl]sulfanylpropane-1,2-diol.
What is the SMILES notation for 3-[2-fluoro-4-[(2-methylpropylamino)methyl]phenyl]sulfanylpropane-1,2-diol?
The canonical SMILES for 3-[2-fluoro-4-[(2-methylpropylamino)methyl]phenyl]sulfanylpropane-1,2-diol is CC(C)CNCc1ccc(SCC(O)CO)c(F)c1.
What is the InChIKey of 3-[2-fluoro-4-[(2-methylpropylamino)methyl]phenyl]sulfanylpropane-1,2-diol?
The InChIKey is MTZDTAZNCVCFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FNO2S/c1-10(2)6-16-7-11-3-4-14(13(15)5-11)19-9-12(18)8-17/h3-5,10,12,16-18H,6-9H2,1-2H3.
What are the key properties of 3-[2-fluoro-4-[(2-methylpropylamino)methyl]phenyl]sulfanylpropane-1,2-diol?
3-[2-fluoro-4-[(2-methylpropylamino)methyl]phenyl]sulfanylpropane-1,2-diol has a molecular weight of 287.40 g/mol, XLogP of 2.02, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-[(2-methylpropylamino)methyl]phenyl]sulfanylpropane-1,2-diol is sourced from PubChem (CID 79671989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).