4-[[(2Z)-penta-2,4-dien-2-yl]sulfanylmethyl]aniline

C12H15NS — CID 89386903

IUPAC4-[[(2Z)-penta-2,4-dien-2-yl]sulfanylmethyl]aniline
SMILESC=C/C=C(/C)SCc1ccc(N)cc1
InChIInChI=1S/C12H15NS/c1-3-4-10(2)14-9-11-5-7-12(13)8-6-11/h3-8H,1,9,13H2,2H3/b10-4-
InChIKeyBVASPEZDDWAQLH-WMZJFQQLSA-N
MW205.33 g/mol
LogP3.59
Rot. Bonds4

About 4-[[(2Z)-penta-2,4-dien-2-yl]sulfanylmethyl]aniline

4-[[(2Z)-penta-2,4-dien-2-yl]sulfanylmethyl]aniline (PubChem CID 89386903) has the molecular formula C12H15NS and a molecular weight of 205.33 g/mol. Its IUPAC name is 4-[[(2Z)-penta-2,4-dien-2-yl]sulfanylmethyl]aniline.

Molecular Properties

Compound Name4-[[(2Z)-penta-2,4-dien-2-yl]sulfanylmethyl]aniline
PubChem CID89386903
Molecular FormulaC12H15NS
Molecular Weight205.33 g/mol
Exact Mass205.09
IUPAC Name4-[[(2Z)-penta-2,4-dien-2-yl]sulfanylmethyl]aniline
SMILESC=C/C=C(/C)SCc1ccc(N)cc1
InChIInChI=1S/C12H15NS/c1-3-4-10(2)14-9-11-5-7-12(13)8-6-11/h3-8H,1,9,13H2,2H3/b10-4-
InChIKeyBVASPEZDDWAQLH-WMZJFQQLSA-N
XLogP3.59
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.33
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2Z)-penta-2,4-dien-2-yl]sulfanylmethyl]aniline?
The IUPAC name of 4-[[(2Z)-penta-2,4-dien-2-yl]sulfanylmethyl]aniline (CID 89386903) is 4-[[(2Z)-penta-2,4-dien-2-yl]sulfanylmethyl]aniline.
What is the SMILES notation for 4-[[(2Z)-penta-2,4-dien-2-yl]sulfanylmethyl]aniline?
The canonical SMILES for 4-[[(2Z)-penta-2,4-dien-2-yl]sulfanylmethyl]aniline is C=C/C=C(/C)SCc1ccc(N)cc1.
What is the InChIKey of 4-[[(2Z)-penta-2,4-dien-2-yl]sulfanylmethyl]aniline?
The InChIKey is BVASPEZDDWAQLH-WMZJFQQLSA-N. The full InChI is InChI=1S/C12H15NS/c1-3-4-10(2)14-9-11-5-7-12(13)8-6-11/h3-8H,1,9,13H2,2H3/b10-4-.
What are the key properties of 4-[[(2Z)-penta-2,4-dien-2-yl]sulfanylmethyl]aniline?
4-[[(2Z)-penta-2,4-dien-2-yl]sulfanylmethyl]aniline has a molecular weight of 205.33 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2Z)-penta-2,4-dien-2-yl]sulfanylmethyl]aniline is sourced from PubChem (CID 89386903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).