N-[(3-fluoro-7-methylcyclohepta-1,3,6-trien-1-yl)methyl]-3-hydroxysulfanylpropan-1-amine

C12H18FNOS — CID 143236316

IUPACN-[(3-fluoro-7-methylcyclohepta-1,3,6-trien-1-yl)methyl]-3-hydroxysulfanylpropan-1-amine
SMILESCC1=CCC=C(F)C=C1CNCCCSO
InChIInChI=1S/C12H18FNOS/c1-10-4-2-5-12(13)8-11(10)9-14-6-3-7-16-15/h4-5,8,14-15H,2-3,6-7,9H2,1H3
InChIKeyBNOCCRLWIDJLET-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.30
Rot. Bonds6

About N-[(3-fluoro-7-methylcyclohepta-1,3,6-trien-1-yl)methyl]-3-hydroxysulfanylpropan-1-amine

N-[(3-fluoro-7-methylcyclohepta-1,3,6-trien-1-yl)methyl]-3-hydroxysulfanylpropan-1-amine (PubChem CID 143236316) has the molecular formula C12H18FNOS and a molecular weight of 243.35 g/mol. Its IUPAC name is N-[(3-fluoro-7-methylcyclohepta-1,3,6-trien-1-yl)methyl]-3-hydroxysulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[(3-fluoro-7-methylcyclohepta-1,3,6-trien-1-yl)methyl]-3-hydroxysulfanylpropan-1-amine
PubChem CID143236316
Molecular FormulaC12H18FNOS
Molecular Weight243.35 g/mol
Exact Mass243.11
IUPAC NameN-[(3-fluoro-7-methylcyclohepta-1,3,6-trien-1-yl)methyl]-3-hydroxysulfanylpropan-1-amine
SMILESCC1=CCC=C(F)C=C1CNCCCSO
InChIInChI=1S/C12H18FNOS/c1-10-4-2-5-12(13)8-11(10)9-14-6-3-7-16-15/h4-5,8,14-15H,2-3,6-7,9H2,1H3
InChIKeyBNOCCRLWIDJLET-UHFFFAOYSA-N
XLogP3.30
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-cyclohepta-1,3,4,6-tetraen-1-ylpropan-2-yl)-2-fluoro-3-hydroxysulfanylpropan-1-amine
CID 143236220

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-7-methylcyclohepta-1,3,6-trien-1-yl)methyl]-3-hydroxysulfanylpropan-1-amine?
The IUPAC name of N-[(3-fluoro-7-methylcyclohepta-1,3,6-trien-1-yl)methyl]-3-hydroxysulfanylpropan-1-amine (CID 143236316) is N-[(3-fluoro-7-methylcyclohepta-1,3,6-trien-1-yl)methyl]-3-hydroxysulfanylpropan-1-amine.
What is the SMILES notation for N-[(3-fluoro-7-methylcyclohepta-1,3,6-trien-1-yl)methyl]-3-hydroxysulfanylpropan-1-amine?
The canonical SMILES for N-[(3-fluoro-7-methylcyclohepta-1,3,6-trien-1-yl)methyl]-3-hydroxysulfanylpropan-1-amine is CC1=CCC=C(F)C=C1CNCCCSO.
What is the InChIKey of N-[(3-fluoro-7-methylcyclohepta-1,3,6-trien-1-yl)methyl]-3-hydroxysulfanylpropan-1-amine?
The InChIKey is BNOCCRLWIDJLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNOS/c1-10-4-2-5-12(13)8-11(10)9-14-6-3-7-16-15/h4-5,8,14-15H,2-3,6-7,9H2,1H3.
What are the key properties of N-[(3-fluoro-7-methylcyclohepta-1,3,6-trien-1-yl)methyl]-3-hydroxysulfanylpropan-1-amine?
N-[(3-fluoro-7-methylcyclohepta-1,3,6-trien-1-yl)methyl]-3-hydroxysulfanylpropan-1-amine has a molecular weight of 243.35 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-7-methylcyclohepta-1,3,6-trien-1-yl)methyl]-3-hydroxysulfanylpropan-1-amine is sourced from PubChem (CID 143236316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).