ethane;(2E)-2-ethenyl-N-(2,3,4,5,6-pentafluorophenyl)sulfanyl-N-prop-2-ynylpenta-2,4-dien-1-amine

C18H18F5NS — CID 142547273

IUPACethane;(2E)-2-ethenyl-N-(2,3,4,5,6-pentafluorophenyl)sulfanyl-N-prop-2-ynylpenta-2,4-dien-1-amine
SMILESC#CCN(C/C(C=C)=C/C=C)Sc1c(F)c(F)c(F)c(F)c1F.CC
InChIInChI=1S/C16H12F5NS.C2H6/c1-4-7-10(6-3)9-22(8-5-2)23-16-14(20)12(18)11(17)13(19)15(16)21;1-2/h2,4,6-7H,1,3,8-9H2;1-2H3/b10-7+;
InChIKeyURGIQQPZLPNZJH-HCUGZAAXSA-N
MW375.41 g/mol
LogP5.65
Rot. Bonds7

About ethane;(2E)-2-ethenyl-N-(2,3,4,5,6-pentafluorophenyl)sulfanyl-N-prop-2-ynylpenta-2,4-dien-1-amine

ethane;(2E)-2-ethenyl-N-(2,3,4,5,6-pentafluorophenyl)sulfanyl-N-prop-2-ynylpenta-2,4-dien-1-amine (PubChem CID 142547273) has the molecular formula C18H18F5NS and a molecular weight of 375.41 g/mol. Its IUPAC name is ethane;(2E)-2-ethenyl-N-(2,3,4,5,6-pentafluorophenyl)sulfanyl-N-prop-2-ynylpenta-2,4-dien-1-amine.

Molecular Properties

Compound Nameethane;(2E)-2-ethenyl-N-(2,3,4,5,6-pentafluorophenyl)sulfanyl-N-prop-2-ynylpenta-2,4-dien-1-amine
PubChem CID142547273
Molecular FormulaC18H18F5NS
Molecular Weight375.41 g/mol
Exact Mass375.11
IUPAC Nameethane;(2E)-2-ethenyl-N-(2,3,4,5,6-pentafluorophenyl)sulfanyl-N-prop-2-ynylpenta-2,4-dien-1-amine
SMILESC#CCN(C/C(C=C)=C/C=C)Sc1c(F)c(F)c(F)c(F)c1F.CC
InChIInChI=1S/C16H12F5NS.C2H6/c1-4-7-10(6-3)9-22(8-5-2)23-16-14(20)12(18)11(17)13(19)15(16)21;1-2/h2,4,6-7H,1,3,8-9H2;1-2H3/b10-7+;
InChIKeyURGIQQPZLPNZJH-HCUGZAAXSA-N
XLogP5.65
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.41
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;(2E)-2-ethenyl-N-(2,3,4,5,6-pentafluorophenyl)sulfanyl-N-prop-2-ynylpenta-2,4-dien-1-amine?
The IUPAC name of ethane;(2E)-2-ethenyl-N-(2,3,4,5,6-pentafluorophenyl)sulfanyl-N-prop-2-ynylpenta-2,4-dien-1-amine (CID 142547273) is ethane;(2E)-2-ethenyl-N-(2,3,4,5,6-pentafluorophenyl)sulfanyl-N-prop-2-ynylpenta-2,4-dien-1-amine.
What is the SMILES notation for ethane;(2E)-2-ethenyl-N-(2,3,4,5,6-pentafluorophenyl)sulfanyl-N-prop-2-ynylpenta-2,4-dien-1-amine?
The canonical SMILES for ethane;(2E)-2-ethenyl-N-(2,3,4,5,6-pentafluorophenyl)sulfanyl-N-prop-2-ynylpenta-2,4-dien-1-amine is C#CCN(C/C(C=C)=C/C=C)Sc1c(F)c(F)c(F)c(F)c1F.CC.
What is the InChIKey of ethane;(2E)-2-ethenyl-N-(2,3,4,5,6-pentafluorophenyl)sulfanyl-N-prop-2-ynylpenta-2,4-dien-1-amine?
The InChIKey is URGIQQPZLPNZJH-HCUGZAAXSA-N. The full InChI is InChI=1S/C16H12F5NS.C2H6/c1-4-7-10(6-3)9-22(8-5-2)23-16-14(20)12(18)11(17)13(19)15(16)21;1-2/h2,4,6-7H,1,3,8-9H2;1-2H3/b10-7+;.
What are the key properties of ethane;(2E)-2-ethenyl-N-(2,3,4,5,6-pentafluorophenyl)sulfanyl-N-prop-2-ynylpenta-2,4-dien-1-amine?
ethane;(2E)-2-ethenyl-N-(2,3,4,5,6-pentafluorophenyl)sulfanyl-N-prop-2-ynylpenta-2,4-dien-1-amine has a molecular weight of 375.41 g/mol, XLogP of 5.65, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2E)-2-ethenyl-N-(2,3,4,5,6-pentafluorophenyl)sulfanyl-N-prop-2-ynylpenta-2,4-dien-1-amine is sourced from PubChem (CID 142547273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).