3-(aminomethyl)-6-(2,5-difluorophenyl)sulfanylhexan-3-ol

C13H19F2NOS — CID 106811633

IUPAC3-(aminomethyl)-6-(2,5-difluorophenyl)sulfanylhexan-3-ol
SMILESCCC(O)(CN)CCCSc1cc(F)ccc1F
InChIInChI=1S/C13H19F2NOS/c1-2-13(17,9-16)6-3-7-18-12-8-10(14)4-5-11(12)15/h4-5,8,17H,2-3,6-7,9,16H2,1H3
InChIKeyRPNQRDQICSOPMP-UHFFFAOYSA-N
MW275.36 g/mol
LogP2.94
Rot. Bonds7

About 3-(aminomethyl)-6-(2,5-difluorophenyl)sulfanylhexan-3-ol

3-(aminomethyl)-6-(2,5-difluorophenyl)sulfanylhexan-3-ol (PubChem CID 106811633) has the molecular formula C13H19F2NOS and a molecular weight of 275.36 g/mol. Its IUPAC name is 3-(aminomethyl)-6-(2,5-difluorophenyl)sulfanylhexan-3-ol.

Molecular Properties

Compound Name3-(aminomethyl)-6-(2,5-difluorophenyl)sulfanylhexan-3-ol
PubChem CID106811633
Molecular FormulaC13H19F2NOS
Molecular Weight275.36 g/mol
Exact Mass275.12
IUPAC Name3-(aminomethyl)-6-(2,5-difluorophenyl)sulfanylhexan-3-ol
SMILESCCC(O)(CN)CCCSc1cc(F)ccc1F
InChIInChI=1S/C13H19F2NOS/c1-2-13(17,9-16)6-3-7-18-12-8-10(14)4-5-11(12)15/h4-5,8,17H,2-3,6-7,9,16H2,1H3
InChIKeyRPNQRDQICSOPMP-UHFFFAOYSA-N
XLogP2.94
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(2,5-difluorophenyl)sulfanylbutan-1-amine
CID 43530759
5-(2,5-difluorophenyl)sulfanyl-N'-hydroxy-2,2-dimethylpentanimidamide
CID 77063344
5-(2,5-difluorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanoic acid
CID 106807405
3-(aminomethyl)-6-(4-tert-butylphenyl)sulfanylhexan-3-ol
CID 106811630
5-(2,5-difluorophenyl)sulfanyl-2,2-dimethylpentanenitrile
CID 65257227
5-(2,5-difluorophenyl)sulfanylpentan-1-ol
CID 62226939
5-(2,5-difluorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanenitrile
CID 106805243
5-(2,5-difluorophenyl)sulfanylpentanenitrile
CID 60665590
ethyl 2-amino-4-(2,5-difluorophenyl)sulfanylbutanoate
CID 55145519
5-(2,5-difluorophenyl)sulfanylpentanehydrazide
CID 55215054
3-(aminomethyl)-6-(N-ethyl-4-fluoroanilino)hexan-3-ol
CID 106811339
3-(aminomethyl)-6-(2-methylpropylsulfanyl)hexan-3-ol
CID 106811645

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-6-(2,5-difluorophenyl)sulfanylhexan-3-ol?
The IUPAC name of 3-(aminomethyl)-6-(2,5-difluorophenyl)sulfanylhexan-3-ol (CID 106811633) is 3-(aminomethyl)-6-(2,5-difluorophenyl)sulfanylhexan-3-ol.
What is the SMILES notation for 3-(aminomethyl)-6-(2,5-difluorophenyl)sulfanylhexan-3-ol?
The canonical SMILES for 3-(aminomethyl)-6-(2,5-difluorophenyl)sulfanylhexan-3-ol is CCC(O)(CN)CCCSc1cc(F)ccc1F.
What is the InChIKey of 3-(aminomethyl)-6-(2,5-difluorophenyl)sulfanylhexan-3-ol?
The InChIKey is RPNQRDQICSOPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NOS/c1-2-13(17,9-16)6-3-7-18-12-8-10(14)4-5-11(12)15/h4-5,8,17H,2-3,6-7,9,16H2,1H3.
What are the key properties of 3-(aminomethyl)-6-(2,5-difluorophenyl)sulfanylhexan-3-ol?
3-(aminomethyl)-6-(2,5-difluorophenyl)sulfanylhexan-3-ol has a molecular weight of 275.36 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-6-(2,5-difluorophenyl)sulfanylhexan-3-ol is sourced from PubChem (CID 106811633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).