ethane;(3Z)-4-fluoro-5-methylidene-N-methylsulfanylhepta-1,3-dien-3-amine

C11H20FNS — CID 145395283

IUPACethane;(3Z)-4-fluoro-5-methylidene-N-methylsulfanylhepta-1,3-dien-3-amine
SMILESC=C/C(NSC)=C(/F)C(=C)CC.CC
InChIInChI=1S/C9H14FNS.C2H6/c1-5-7(3)9(10)8(6-2)11-12-4;1-2/h6,11H,2-3,5H2,1,4H3;1-2H3/b9-8-;
InChIKeySJPAUVBCOXRXBR-UOQXYWCXSA-N
MW217.35 g/mol
LogP4.21
Rot. Bonds5

About ethane;(3Z)-4-fluoro-5-methylidene-N-methylsulfanylhepta-1,3-dien-3-amine

ethane;(3Z)-4-fluoro-5-methylidene-N-methylsulfanylhepta-1,3-dien-3-amine (PubChem CID 145395283) has the molecular formula C11H20FNS and a molecular weight of 217.35 g/mol. Its IUPAC name is ethane;(3Z)-4-fluoro-5-methylidene-N-methylsulfanylhepta-1,3-dien-3-amine.

Molecular Properties

Compound Nameethane;(3Z)-4-fluoro-5-methylidene-N-methylsulfanylhepta-1,3-dien-3-amine
PubChem CID145395283
Molecular FormulaC11H20FNS
Molecular Weight217.35 g/mol
Exact Mass217.13
IUPAC Nameethane;(3Z)-4-fluoro-5-methylidene-N-methylsulfanylhepta-1,3-dien-3-amine
SMILESC=C/C(NSC)=C(/F)C(=C)CC.CC
InChIInChI=1S/C9H14FNS.C2H6/c1-5-7(3)9(10)8(6-2)11-12-4;1-2/h6,11H,2-3,5H2,1,4H3;1-2H3/b9-8-;
InChIKeySJPAUVBCOXRXBR-UOQXYWCXSA-N
XLogP4.21
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.35
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethane;(3Z)-4-fluoro-5-methylidene-N-methylsulfanylhepta-1,3-dien-3-amine with MolForge

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Related Compounds

(3Z)-4-fluoro-5-methylidene-N-methylsulfanylhepta-1,3-dien-3-amine
CID 145395284
(3Z)-2-fluoro-4-methyl-5-methylidenehepta-1,3-diene
CID 169164324
3-methylidene-N-prop-2-enylpent-1-en-2-amine
CID 143353048
(3Z)-4-ethyl-2-fluorohexa-1,3,5-triene
CID 142052803
3-methylidenepent-1-ene
CID 18850
3-methyl-N-methylsulfanylbut-1-en-2-amine
CID 174334782
N-ethenyl-2-methylidenebutanamide
CID 151420666
2-methylbuta-1,3-diene;2-methylbut-1-ene
CID 160626231
(3E)-4-methoxy-5-methylidenehepta-1,3-diene
CID 169163685
5-methyl-6,7-dimethylidenenon-1-ene
CID 142109737
(3E,6E)-6-fluoro-4-methyl-N-prop-1-en-2-ylocta-1,3,6-trien-3-amine
CID 142817615
2-fluorobuta-1,3-diene
CID 551655

Frequently Asked Questions

What is the IUPAC name of ethane;(3Z)-4-fluoro-5-methylidene-N-methylsulfanylhepta-1,3-dien-3-amine?
The IUPAC name of ethane;(3Z)-4-fluoro-5-methylidene-N-methylsulfanylhepta-1,3-dien-3-amine (CID 145395283) is ethane;(3Z)-4-fluoro-5-methylidene-N-methylsulfanylhepta-1,3-dien-3-amine.
What is the SMILES notation for ethane;(3Z)-4-fluoro-5-methylidene-N-methylsulfanylhepta-1,3-dien-3-amine?
The canonical SMILES for ethane;(3Z)-4-fluoro-5-methylidene-N-methylsulfanylhepta-1,3-dien-3-amine is C=C/C(NSC)=C(/F)C(=C)CC.CC.
What is the InChIKey of ethane;(3Z)-4-fluoro-5-methylidene-N-methylsulfanylhepta-1,3-dien-3-amine?
The InChIKey is SJPAUVBCOXRXBR-UOQXYWCXSA-N. The full InChI is InChI=1S/C9H14FNS.C2H6/c1-5-7(3)9(10)8(6-2)11-12-4;1-2/h6,11H,2-3,5H2,1,4H3;1-2H3/b9-8-;.
What are the key properties of ethane;(3Z)-4-fluoro-5-methylidene-N-methylsulfanylhepta-1,3-dien-3-amine?
ethane;(3Z)-4-fluoro-5-methylidene-N-methylsulfanylhepta-1,3-dien-3-amine has a molecular weight of 217.35 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3Z)-4-fluoro-5-methylidene-N-methylsulfanylhepta-1,3-dien-3-amine is sourced from PubChem (CID 145395283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).