3-amino-1-[3-(5,5-difluoro-2-methylheptyl)sulfanylphenyl]propan-1-ol

C17H27F2NOS — CID 143954780

IUPAC3-amino-1-[3-(5,5-difluoro-2-methylheptyl)sulfanylphenyl]propan-1-ol
SMILESCCC(F)(F)CCC(C)CSc1cccc(C(O)CCN)c1
InChIInChI=1S/C17H27F2NOS/c1-3-17(18,19)9-7-13(2)12-22-15-6-4-5-14(11-15)16(21)8-10-20/h4-6,11,13,16,21H,3,7-10,12,20H2,1-2H3
InChIKeyMBAHMWXCOCWWKR-UHFFFAOYSA-N
MW331.47 g/mol
LogP4.62
Rot. Bonds10

About 3-amino-1-[3-(5,5-difluoro-2-methylheptyl)sulfanylphenyl]propan-1-ol

3-amino-1-[3-(5,5-difluoro-2-methylheptyl)sulfanylphenyl]propan-1-ol (PubChem CID 143954780) has the molecular formula C17H27F2NOS and a molecular weight of 331.47 g/mol. Its IUPAC name is 3-amino-1-[3-(5,5-difluoro-2-methylheptyl)sulfanylphenyl]propan-1-ol.

Molecular Properties

Compound Name3-amino-1-[3-(5,5-difluoro-2-methylheptyl)sulfanylphenyl]propan-1-ol
PubChem CID143954780
Molecular FormulaC17H27F2NOS
Molecular Weight331.47 g/mol
Exact Mass331.18
IUPAC Name3-amino-1-[3-(5,5-difluoro-2-methylheptyl)sulfanylphenyl]propan-1-ol
SMILESCCC(F)(F)CCC(C)CSc1cccc(C(O)CCN)c1
InChIInChI=1S/C17H27F2NOS/c1-3-17(18,19)9-7-13(2)12-22-15-6-4-5-14(11-15)16(21)8-10-20/h4-6,11,13,16,21H,3,7-10,12,20H2,1-2H3
InChIKeyMBAHMWXCOCWWKR-UHFFFAOYSA-N
XLogP4.62
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.47
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[3-(5,5-difluoro-2-methylheptyl)sulfanylphenyl]propan-1-ol?
The IUPAC name of 3-amino-1-[3-(5,5-difluoro-2-methylheptyl)sulfanylphenyl]propan-1-ol (CID 143954780) is 3-amino-1-[3-(5,5-difluoro-2-methylheptyl)sulfanylphenyl]propan-1-ol.
What is the SMILES notation for 3-amino-1-[3-(5,5-difluoro-2-methylheptyl)sulfanylphenyl]propan-1-ol?
The canonical SMILES for 3-amino-1-[3-(5,5-difluoro-2-methylheptyl)sulfanylphenyl]propan-1-ol is CCC(F)(F)CCC(C)CSc1cccc(C(O)CCN)c1.
What is the InChIKey of 3-amino-1-[3-(5,5-difluoro-2-methylheptyl)sulfanylphenyl]propan-1-ol?
The InChIKey is MBAHMWXCOCWWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F2NOS/c1-3-17(18,19)9-7-13(2)12-22-15-6-4-5-14(11-15)16(21)8-10-20/h4-6,11,13,16,21H,3,7-10,12,20H2,1-2H3.
What are the key properties of 3-amino-1-[3-(5,5-difluoro-2-methylheptyl)sulfanylphenyl]propan-1-ol?
3-amino-1-[3-(5,5-difluoro-2-methylheptyl)sulfanylphenyl]propan-1-ol has a molecular weight of 331.47 g/mol, XLogP of 4.62, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[3-(5,5-difluoro-2-methylheptyl)sulfanylphenyl]propan-1-ol is sourced from PubChem (CID 143954780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).