N-(2-fluoro-3-hydroxysulfanylpropyl)-4-prop-2-enylcyclohept-4-en-1-amine

C13H22FNOS — CID 143236274

IUPACN-(2-fluoro-3-hydroxysulfanylpropyl)-4-prop-2-enylcyclohept-4-en-1-amine
SMILESC=CCC1=CCCC(NCC(F)CSO)CC1
InChIInChI=1S/C13H22FNOS/c1-2-4-11-5-3-6-13(8-7-11)15-9-12(14)10-17-16/h2,5,12-13,15-16H,1,3-4,6-10H2
InChIKeyUUQMLPBCDRDWIH-UHFFFAOYSA-N
MW259.39 g/mol
LogP3.57
Rot. Bonds7

About N-(2-fluoro-3-hydroxysulfanylpropyl)-4-prop-2-enylcyclohept-4-en-1-amine

N-(2-fluoro-3-hydroxysulfanylpropyl)-4-prop-2-enylcyclohept-4-en-1-amine (PubChem CID 143236274) has the molecular formula C13H22FNOS and a molecular weight of 259.39 g/mol. Its IUPAC name is N-(2-fluoro-3-hydroxysulfanylpropyl)-4-prop-2-enylcyclohept-4-en-1-amine.

Molecular Properties

Compound NameN-(2-fluoro-3-hydroxysulfanylpropyl)-4-prop-2-enylcyclohept-4-en-1-amine
PubChem CID143236274
Molecular FormulaC13H22FNOS
Molecular Weight259.39 g/mol
Exact Mass259.14
IUPAC NameN-(2-fluoro-3-hydroxysulfanylpropyl)-4-prop-2-enylcyclohept-4-en-1-amine
SMILESC=CCC1=CCCC(NCC(F)CSO)CC1
InChIInChI=1S/C13H22FNOS/c1-2-4-11-5-3-6-13(8-7-11)15-9-12(14)10-17-16/h2,5,12-13,15-16H,1,3-4,6-10H2
InChIKeyUUQMLPBCDRDWIH-UHFFFAOYSA-N
XLogP3.57
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(2-fluoro-3-hydroxysulfanylpropyl)-4-prop-2-enylcyclohept-4-en-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1-cyclohepta-1,3,4,6-tetraen-1-ylpropan-2-yl)-2-fluoro-3-hydroxysulfanylpropan-1-amine
CID 143236220
ethane;3-hydroxysulfanyl-N-[1-[4-(trifluoromethyl)cyclohepta-1,3-dien-1-yl]ethyl]propan-1-amine
CID 143236302
3-(1-Cyclohepta-1,3,5-trien-1-ylpropan-2-ylamino)-2-fluoropropane-1-sulfinic acid
CID 143236319
3-(Cyclohept-4-en-1-ylamino)-2-fluoropropane-1-sulfinic acid
CID 143236352
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-(2-fluoro-3-hydroxysulfanylpropyl)-4-prop-2-enylcyclohept-4-en-1-amine?
The IUPAC name of N-(2-fluoro-3-hydroxysulfanylpropyl)-4-prop-2-enylcyclohept-4-en-1-amine (CID 143236274) is N-(2-fluoro-3-hydroxysulfanylpropyl)-4-prop-2-enylcyclohept-4-en-1-amine.
What is the SMILES notation for N-(2-fluoro-3-hydroxysulfanylpropyl)-4-prop-2-enylcyclohept-4-en-1-amine?
The canonical SMILES for N-(2-fluoro-3-hydroxysulfanylpropyl)-4-prop-2-enylcyclohept-4-en-1-amine is C=CCC1=CCCC(NCC(F)CSO)CC1.
What is the InChIKey of N-(2-fluoro-3-hydroxysulfanylpropyl)-4-prop-2-enylcyclohept-4-en-1-amine?
The InChIKey is UUQMLPBCDRDWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22FNOS/c1-2-4-11-5-3-6-13(8-7-11)15-9-12(14)10-17-16/h2,5,12-13,15-16H,1,3-4,6-10H2.
What are the key properties of N-(2-fluoro-3-hydroxysulfanylpropyl)-4-prop-2-enylcyclohept-4-en-1-amine?
N-(2-fluoro-3-hydroxysulfanylpropyl)-4-prop-2-enylcyclohept-4-en-1-amine has a molecular weight of 259.39 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-3-hydroxysulfanylpropyl)-4-prop-2-enylcyclohept-4-en-1-amine is sourced from PubChem (CID 143236274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).