11-[(2Z,4E)-1-(3-methylthiiren-2-yl)hexa-2,4-dien-3-yl]sulfanylundecan-1-amine

C20H35NS2 — CID 139245702

IUPAC11-[(2Z,4E)-1-(3-methylthiiren-2-yl)hexa-2,4-dien-3-yl]sulfanylundecan-1-amine
SMILESC/C=C/C(=C/CC1=C(C)S1)SCCCCCCCCCCCN
InChIInChI=1S/C20H35NS2/c1-3-13-19(14-15-20-18(2)23-20)22-17-12-10-8-6-4-5-7-9-11-16-21/h3,13-14H,4-12,15-17,21H2,1-2H3/b13-3+,19-14-
InChIKeyJRRYRBCHUPOTGS-MOPICXKQSA-N
MW353.64 g/mol
LogP7.02
Rot. Bonds15

About 11-[(2Z,4E)-1-(3-methylthiiren-2-yl)hexa-2,4-dien-3-yl]sulfanylundecan-1-amine

11-[(2Z,4E)-1-(3-methylthiiren-2-yl)hexa-2,4-dien-3-yl]sulfanylundecan-1-amine (PubChem CID 139245702) has the molecular formula C20H35NS2 and a molecular weight of 353.64 g/mol. Its IUPAC name is 11-[(2Z,4E)-1-(3-methylthiiren-2-yl)hexa-2,4-dien-3-yl]sulfanylundecan-1-amine.

Molecular Properties

Compound Name11-[(2Z,4E)-1-(3-methylthiiren-2-yl)hexa-2,4-dien-3-yl]sulfanylundecan-1-amine
PubChem CID139245702
Molecular FormulaC20H35NS2
Molecular Weight353.64 g/mol
Exact Mass353.22
IUPAC Name11-[(2Z,4E)-1-(3-methylthiiren-2-yl)hexa-2,4-dien-3-yl]sulfanylundecan-1-amine
SMILESC/C=C/C(=C/CC1=C(C)S1)SCCCCCCCCCCCN
InChIInChI=1S/C20H35NS2/c1-3-13-19(14-15-20-18(2)23-20)22-17-12-10-8-6-4-5-7-9-11-16-21/h3,13-14H,4-12,15-17,21H2,1-2H3/b13-3+,19-14-
InChIKeyJRRYRBCHUPOTGS-MOPICXKQSA-N
XLogP7.02
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.64
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-[(2Z,4E)-1-(3-methylthiiren-2-yl)hexa-2,4-dien-3-yl]sulfanylundecan-1-amine?
The IUPAC name of 11-[(2Z,4E)-1-(3-methylthiiren-2-yl)hexa-2,4-dien-3-yl]sulfanylundecan-1-amine (CID 139245702) is 11-[(2Z,4E)-1-(3-methylthiiren-2-yl)hexa-2,4-dien-3-yl]sulfanylundecan-1-amine.
What is the SMILES notation for 11-[(2Z,4E)-1-(3-methylthiiren-2-yl)hexa-2,4-dien-3-yl]sulfanylundecan-1-amine?
The canonical SMILES for 11-[(2Z,4E)-1-(3-methylthiiren-2-yl)hexa-2,4-dien-3-yl]sulfanylundecan-1-amine is C/C=C/C(=C/CC1=C(C)S1)SCCCCCCCCCCCN.
What is the InChIKey of 11-[(2Z,4E)-1-(3-methylthiiren-2-yl)hexa-2,4-dien-3-yl]sulfanylundecan-1-amine?
The InChIKey is JRRYRBCHUPOTGS-MOPICXKQSA-N. The full InChI is InChI=1S/C20H35NS2/c1-3-13-19(14-15-20-18(2)23-20)22-17-12-10-8-6-4-5-7-9-11-16-21/h3,13-14H,4-12,15-17,21H2,1-2H3/b13-3+,19-14-.
What are the key properties of 11-[(2Z,4E)-1-(3-methylthiiren-2-yl)hexa-2,4-dien-3-yl]sulfanylundecan-1-amine?
11-[(2Z,4E)-1-(3-methylthiiren-2-yl)hexa-2,4-dien-3-yl]sulfanylundecan-1-amine has a molecular weight of 353.64 g/mol, XLogP of 7.02, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(2Z,4E)-1-(3-methylthiiren-2-yl)hexa-2,4-dien-3-yl]sulfanylundecan-1-amine is sourced from PubChem (CID 139245702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).