9H-fluoren-9-ylmethyl N-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylethyl]carbamate

C24H25NO2S — CID 154982071

IUPAC9H-fluoren-9-ylmethyl N-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylethyl]carbamate
SMILESC=C/C=C(\C=C/C)SCCNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H25NO2S/c1-3-9-18(10-4-2)28-16-15-25-24(26)27-17-23-21-13-7-5-11-19(21)20-12-6-8-14-22(20)23/h3-14,23H,1,15-17H2,2H3,(H,25,26)/b10-4-,18-9+
InChIKeyCIMNUIUKJKSDHY-WPAOCOIMSA-N
MW391.54 g/mol
LogP5.90
Rot. Bonds8

About 9H-fluoren-9-ylmethyl N-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylethyl]carbamate

9H-fluoren-9-ylmethyl N-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylethyl]carbamate (PubChem CID 154982071) has the molecular formula C24H25NO2S and a molecular weight of 391.54 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylethyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylethyl]carbamate
PubChem CID154982071
Molecular FormulaC24H25NO2S
Molecular Weight391.54 g/mol
Exact Mass391.16
IUPAC Name9H-fluoren-9-ylmethyl N-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylethyl]carbamate
SMILESC=C/C=C(\C=C/C)SCCNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H25NO2S/c1-3-9-18(10-4-2)28-16-15-25-24(26)27-17-23-21-13-7-5-11-19(21)20-12-6-8-14-22(20)23/h3-14,23H,1,15-17H2,2H3,(H,25,26)/b10-4-,18-9+
InChIKeyCIMNUIUKJKSDHY-WPAOCOIMSA-N
XLogP5.90
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.54
LogP ≤ 55.90
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 9H-fluoren-9-ylmethyl N-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylethyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylethyl]carbamate (CID 154982071) is 9H-fluoren-9-ylmethyl N-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylethyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylethyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylethyl]carbamate is C=C/C=C(\C=C/C)SCCNC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylethyl]carbamate?
The InChIKey is CIMNUIUKJKSDHY-WPAOCOIMSA-N. The full InChI is InChI=1S/C24H25NO2S/c1-3-9-18(10-4-2)28-16-15-25-24(26)27-17-23-21-13-7-5-11-19(21)20-12-6-8-14-22(20)23/h3-14,23H,1,15-17H2,2H3,(H,25,26)/b10-4-,18-9+.
What are the key properties of 9H-fluoren-9-ylmethyl N-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylethyl]carbamate?
9H-fluoren-9-ylmethyl N-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylethyl]carbamate has a molecular weight of 391.54 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylethyl]carbamate is sourced from PubChem (CID 154982071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).