(Z)-but-2-ene;N-(2-fluoro-3-hydroxysulfanylpropyl)-4-prop-2-enylcyclohept-4-en-1-amine

C17H30FNOS — CID 143236273

IUPAC(Z)-but-2-ene;N-(2-fluoro-3-hydroxysulfanylpropyl)-4-prop-2-enylcyclohept-4-en-1-amine
SMILESC/C=C\C.C=CCC1=CCCC(NCC(F)CSO)CC1
InChIInChI=1S/C13H22FNOS.C4H8/c1-2-4-11-5-3-6-13(8-7-11)15-9-12(14)10-17-16;1-3-4-2/h2,5,12-13,15-16H,1,3-4,6-10H2;3-4H,1-2H3/b;4-3-
InChIKeyQOLIHVJOCMAQDE-QGAMPUOQSA-N
MW315.50 g/mol
LogP5.15
Rot. Bonds7

About (Z)-but-2-ene;N-(2-fluoro-3-hydroxysulfanylpropyl)-4-prop-2-enylcyclohept-4-en-1-amine

(Z)-but-2-ene;N-(2-fluoro-3-hydroxysulfanylpropyl)-4-prop-2-enylcyclohept-4-en-1-amine (PubChem CID 143236273) has the molecular formula C17H30FNOS and a molecular weight of 315.50 g/mol. Its IUPAC name is (Z)-but-2-ene;N-(2-fluoro-3-hydroxysulfanylpropyl)-4-prop-2-enylcyclohept-4-en-1-amine.

Molecular Properties

Compound Name(Z)-but-2-ene;N-(2-fluoro-3-hydroxysulfanylpropyl)-4-prop-2-enylcyclohept-4-en-1-amine
PubChem CID143236273
Molecular FormulaC17H30FNOS
Molecular Weight315.50 g/mol
Exact Mass315.20
IUPAC Name(Z)-but-2-ene;N-(2-fluoro-3-hydroxysulfanylpropyl)-4-prop-2-enylcyclohept-4-en-1-amine
SMILESC/C=C\C.C=CCC1=CCCC(NCC(F)CSO)CC1
InChIInChI=1S/C13H22FNOS.C4H8/c1-2-4-11-5-3-6-13(8-7-11)15-9-12(14)10-17-16;1-3-4-2/h2,5,12-13,15-16H,1,3-4,6-10H2;3-4H,1-2H3/b;4-3-
InChIKeyQOLIHVJOCMAQDE-QGAMPUOQSA-N
XLogP5.15
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.50
LogP ≤ 55.15
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 (Z)-but-2-ene;N-(2-fluoro-3-hydroxysulfanylpropyl)-4-prop-2-enylcyclohept-4-en-1-amine with MolForge

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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
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

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-ene;N-(2-fluoro-3-hydroxysulfanylpropyl)-4-prop-2-enylcyclohept-4-en-1-amine?
The IUPAC name of (Z)-but-2-ene;N-(2-fluoro-3-hydroxysulfanylpropyl)-4-prop-2-enylcyclohept-4-en-1-amine (CID 143236273) is (Z)-but-2-ene;N-(2-fluoro-3-hydroxysulfanylpropyl)-4-prop-2-enylcyclohept-4-en-1-amine.
What is the SMILES notation for (Z)-but-2-ene;N-(2-fluoro-3-hydroxysulfanylpropyl)-4-prop-2-enylcyclohept-4-en-1-amine?
The canonical SMILES for (Z)-but-2-ene;N-(2-fluoro-3-hydroxysulfanylpropyl)-4-prop-2-enylcyclohept-4-en-1-amine is C/C=C\C.C=CCC1=CCCC(NCC(F)CSO)CC1.
What is the InChIKey of (Z)-but-2-ene;N-(2-fluoro-3-hydroxysulfanylpropyl)-4-prop-2-enylcyclohept-4-en-1-amine?
The InChIKey is QOLIHVJOCMAQDE-QGAMPUOQSA-N. The full InChI is InChI=1S/C13H22FNOS.C4H8/c1-2-4-11-5-3-6-13(8-7-11)15-9-12(14)10-17-16;1-3-4-2/h2,5,12-13,15-16H,1,3-4,6-10H2;3-4H,1-2H3/b;4-3-.
What are the key properties of (Z)-but-2-ene;N-(2-fluoro-3-hydroxysulfanylpropyl)-4-prop-2-enylcyclohept-4-en-1-amine?
(Z)-but-2-ene;N-(2-fluoro-3-hydroxysulfanylpropyl)-4-prop-2-enylcyclohept-4-en-1-amine has a molecular weight of 315.50 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-ene;N-(2-fluoro-3-hydroxysulfanylpropyl)-4-prop-2-enylcyclohept-4-en-1-amine is sourced from PubChem (CID 143236273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).