1-(3-fluoro-1-adamantyl)-4-hydroxysulfanylbutan-2-amine

C14H24FNOS — CID 122419519

IUPAC1-(3-fluoro-1-adamantyl)-4-hydroxysulfanylbutan-2-amine
SMILESNC(CCSO)CC12CC3CC(CC(F)(C3)C1)C2
InChIInChI=1S/C14H24FNOS/c15-14-6-10-3-11(7-14)5-13(4-10,9-14)8-12(16)1-2-18-17/h10-12,17H,1-9,16H2
InChIKeyPFNLQKPGUGBMAJ-UHFFFAOYSA-N
MW273.42 g/mol
LogP3.61
Rot. Bonds5

About 1-(3-fluoro-1-adamantyl)-4-hydroxysulfanylbutan-2-amine

1-(3-fluoro-1-adamantyl)-4-hydroxysulfanylbutan-2-amine (PubChem CID 122419519) has the molecular formula C14H24FNOS and a molecular weight of 273.42 g/mol. Its IUPAC name is 1-(3-fluoro-1-adamantyl)-4-hydroxysulfanylbutan-2-amine.

Molecular Properties

Compound Name1-(3-fluoro-1-adamantyl)-4-hydroxysulfanylbutan-2-amine
PubChem CID122419519
Molecular FormulaC14H24FNOS
Molecular Weight273.42 g/mol
Exact Mass273.16
IUPAC Name1-(3-fluoro-1-adamantyl)-4-hydroxysulfanylbutan-2-amine
SMILESNC(CCSO)CC12CC3CC(CC(F)(C3)C1)C2
InChIInChI=1S/C14H24FNOS/c15-14-6-10-3-11(7-14)5-13(4-10,9-14)8-12(16)1-2-18-17/h10-12,17H,1-9,16H2
InChIKeyPFNLQKPGUGBMAJ-UHFFFAOYSA-N
XLogP3.61
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Amino-1-(3-fluoro-1-adamantyl)butane-2-sulfonic acid
CID 11976125
3-amino-4-(2,2-difluoro-1-adamantyl)butane-1-sulfonic Acid
CID 11976181
3-Amino-4-(3-fluoro-1-adamantyl)butane-1-sulfonic acid
CID 11976183
2-(aminomethyl)-3-(4,4-difluoro-1-adamantyl)propane-1-sulfonic Acid
CID 11976184
3-amino-4-(4,4-difluoro-1-adamantyl)butane-1-sulfonic Acid
CID 11976185
2-(aminomethyl)-3-(2,2-difluoro-1-adamantyl)propane-1-sulfonic Acid
CID 11976186
1-(1-adamantyl)-N-(4,4,4-trifluorobutylsulfanyl)ethanamine
CID 170243018
3-amino-4-[(5S,7R)-2,2-difluoro-1-adamantyl]butane-1-sulfonic acid
CID 11529893
3-amino-4-[(3S,5R)-4,4-difluoro-1-adamantyl]butane-1-sulfonic acid
CID 11551553
4-amino-1-[(5S,7R)-3-fluoro-1-adamantyl]butane-2-sulfonic acid
CID 11594672
2-(aminomethyl)-3-[(5S,7R)-2,2-difluoro-1-adamantyl]propane-1-sulfonic acid
CID 11623979
2-(aminomethyl)-3-[(3S,5R)-4,4-difluoro-1-adamantyl]propane-1-sulfonic acid
CID 11652721

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-1-adamantyl)-4-hydroxysulfanylbutan-2-amine?
The IUPAC name of 1-(3-fluoro-1-adamantyl)-4-hydroxysulfanylbutan-2-amine (CID 122419519) is 1-(3-fluoro-1-adamantyl)-4-hydroxysulfanylbutan-2-amine.
What is the SMILES notation for 1-(3-fluoro-1-adamantyl)-4-hydroxysulfanylbutan-2-amine?
The canonical SMILES for 1-(3-fluoro-1-adamantyl)-4-hydroxysulfanylbutan-2-amine is NC(CCSO)CC12CC3CC(CC(F)(C3)C1)C2.
What is the InChIKey of 1-(3-fluoro-1-adamantyl)-4-hydroxysulfanylbutan-2-amine?
The InChIKey is PFNLQKPGUGBMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24FNOS/c15-14-6-10-3-11(7-14)5-13(4-10,9-14)8-12(16)1-2-18-17/h10-12,17H,1-9,16H2.
What are the key properties of 1-(3-fluoro-1-adamantyl)-4-hydroxysulfanylbutan-2-amine?
1-(3-fluoro-1-adamantyl)-4-hydroxysulfanylbutan-2-amine has a molecular weight of 273.42 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-1-adamantyl)-4-hydroxysulfanylbutan-2-amine is sourced from PubChem (CID 122419519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).