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

C13H18FNOS — CID 143236220

IUPACN-(1-cyclohepta-1,3,4,6-tetraen-1-ylpropan-2-yl)-2-fluoro-3-hydroxysulfanylpropan-1-amine
SMILESCC(CC1=CC=C=CC=C1)NCC(F)CSO
InChIInChI=1S/C13H18FNOS/c1-11(15-9-13(14)10-17-16)8-12-6-4-2-3-5-7-12/h2,4-7,11,13,15-16H,8-10H2,1H3
InChIKeyHEZKORSSITUNSU-UHFFFAOYSA-N
MW255.36 g/mol
LogP3.11
Rot. Bonds7

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

N-(1-cyclohepta-1,3,4,6-tetraen-1-ylpropan-2-yl)-2-fluoro-3-hydroxysulfanylpropan-1-amine (PubChem CID 143236220) has the molecular formula C13H18FNOS and a molecular weight of 255.36 g/mol. Its IUPAC name is N-(1-cyclohepta-1,3,4,6-tetraen-1-ylpropan-2-yl)-2-fluoro-3-hydroxysulfanylpropan-1-amine.

Molecular Properties

Compound NameN-(1-cyclohepta-1,3,4,6-tetraen-1-ylpropan-2-yl)-2-fluoro-3-hydroxysulfanylpropan-1-amine
PubChem CID143236220
Molecular FormulaC13H18FNOS
Molecular Weight255.36 g/mol
Exact Mass255.11
IUPAC NameN-(1-cyclohepta-1,3,4,6-tetraen-1-ylpropan-2-yl)-2-fluoro-3-hydroxysulfanylpropan-1-amine
SMILESCC(CC1=CC=C=CC=C1)NCC(F)CSO
InChIInChI=1S/C13H18FNOS/c1-11(15-9-13(14)10-17-16)8-12-6-4-2-3-5-7-12/h2,4-7,11,13,15-16H,8-10H2,1H3
InChIKeyHEZKORSSITUNSU-UHFFFAOYSA-N
XLogP3.11
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(1-cyclohepta-1,3,4,6-tetraen-1-ylpropan-2-yl)-2-fluoro-3-hydroxysulfanylpropan-1-amine with MolForge

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Launch Full Analysis

Related Compounds

ethane;3-hydroxysulfanyl-N-[1-[4-(trifluoromethyl)cyclohepta-1,3-dien-1-yl]ethyl]propan-1-amine
CID 143236302
N-[(3-fluoro-7-methylcyclohepta-1,3,6-trien-1-yl)methyl]-3-hydroxysulfanylpropan-1-amine
CID 143236316
3-(1-Cyclohepta-1,3,5-trien-1-ylpropan-2-ylamino)-2-fluoropropane-1-sulfinic acid
CID 143236319
N-(2-fluoro-3-hydroxysulfanylpropyl)-4-prop-2-enylcyclohept-4-en-1-amine
CID 143236274
3-hydroxysulfanyl-N-[1-[4-(trifluoromethyl)cyclohepta-1,3-dien-1-yl]ethyl]propan-1-amine
CID 143236303
(Z)-but-2-ene;N-(2-fluoro-3-hydroxysulfanylpropyl)-4-prop-2-enylcyclohept-4-en-1-amine
CID 143236273

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclohepta-1,3,4,6-tetraen-1-ylpropan-2-yl)-2-fluoro-3-hydroxysulfanylpropan-1-amine?
The IUPAC name of N-(1-cyclohepta-1,3,4,6-tetraen-1-ylpropan-2-yl)-2-fluoro-3-hydroxysulfanylpropan-1-amine (CID 143236220) is N-(1-cyclohepta-1,3,4,6-tetraen-1-ylpropan-2-yl)-2-fluoro-3-hydroxysulfanylpropan-1-amine.
What is the SMILES notation for N-(1-cyclohepta-1,3,4,6-tetraen-1-ylpropan-2-yl)-2-fluoro-3-hydroxysulfanylpropan-1-amine?
The canonical SMILES for N-(1-cyclohepta-1,3,4,6-tetraen-1-ylpropan-2-yl)-2-fluoro-3-hydroxysulfanylpropan-1-amine is CC(CC1=CC=C=CC=C1)NCC(F)CSO.
What is the InChIKey of N-(1-cyclohepta-1,3,4,6-tetraen-1-ylpropan-2-yl)-2-fluoro-3-hydroxysulfanylpropan-1-amine?
The InChIKey is HEZKORSSITUNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNOS/c1-11(15-9-13(14)10-17-16)8-12-6-4-2-3-5-7-12/h2,4-7,11,13,15-16H,8-10H2,1H3.
What are the key properties of N-(1-cyclohepta-1,3,4,6-tetraen-1-ylpropan-2-yl)-2-fluoro-3-hydroxysulfanylpropan-1-amine?
N-(1-cyclohepta-1,3,4,6-tetraen-1-ylpropan-2-yl)-2-fluoro-3-hydroxysulfanylpropan-1-amine has a molecular weight of 255.36 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclohepta-1,3,4,6-tetraen-1-ylpropan-2-yl)-2-fluoro-3-hydroxysulfanylpropan-1-amine is sourced from PubChem (CID 143236220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).