1-[(2Z)-2-ethylidene-3-iodopentyl]sulfanyl-6-octan-2-ylcyclohexene

C21H37IS — CID 89167804

IUPAC1-[(2Z)-2-ethylidene-3-iodopentyl]sulfanyl-6-octan-2-ylcyclohexene
SMILESC/C=C(/CSC1=CCCCC1C(C)CCCCCC)C(I)CC
InChIInChI=1S/C21H37IS/c1-5-8-9-10-13-17(4)19-14-11-12-15-21(19)23-16-18(6-2)20(22)7-3/h6,15,17,19-20H,5,7-14,16H2,1-4H3/b18-6-
InChIKeyBUXMBYLJGHCCBW-FXBPXSCXSA-N
MW448.50 g/mol
LogP8.17
Rot. Bonds11

About 1-[(2Z)-2-ethylidene-3-iodopentyl]sulfanyl-6-octan-2-ylcyclohexene

1-[(2Z)-2-ethylidene-3-iodopentyl]sulfanyl-6-octan-2-ylcyclohexene (PubChem CID 89167804) has the molecular formula C21H37IS and a molecular weight of 448.50 g/mol. Its IUPAC name is 1-[(2Z)-2-ethylidene-3-iodopentyl]sulfanyl-6-octan-2-ylcyclohexene.

Molecular Properties

Compound Name1-[(2Z)-2-ethylidene-3-iodopentyl]sulfanyl-6-octan-2-ylcyclohexene
PubChem CID89167804
Molecular FormulaC21H37IS
Molecular Weight448.50 g/mol
Exact Mass448.17
IUPAC Name1-[(2Z)-2-ethylidene-3-iodopentyl]sulfanyl-6-octan-2-ylcyclohexene
SMILESC/C=C(/CSC1=CCCCC1C(C)CCCCCC)C(I)CC
InChIInChI=1S/C21H37IS/c1-5-8-9-10-13-17(4)19-14-11-12-15-21(19)23-16-18(6-2)20(22)7-3/h6,15,17,19-20H,5,7-14,16H2,1-4H3/b18-6-
InChIKeyBUXMBYLJGHCCBW-FXBPXSCXSA-N
XLogP8.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.50
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2Z)-2-ethylidene-3-iodopentyl]sulfanyl-6-octan-2-ylcyclohexene?
The IUPAC name of 1-[(2Z)-2-ethylidene-3-iodopentyl]sulfanyl-6-octan-2-ylcyclohexene (CID 89167804) is 1-[(2Z)-2-ethylidene-3-iodopentyl]sulfanyl-6-octan-2-ylcyclohexene.
What is the SMILES notation for 1-[(2Z)-2-ethylidene-3-iodopentyl]sulfanyl-6-octan-2-ylcyclohexene?
The canonical SMILES for 1-[(2Z)-2-ethylidene-3-iodopentyl]sulfanyl-6-octan-2-ylcyclohexene is C/C=C(/CSC1=CCCCC1C(C)CCCCCC)C(I)CC.
What is the InChIKey of 1-[(2Z)-2-ethylidene-3-iodopentyl]sulfanyl-6-octan-2-ylcyclohexene?
The InChIKey is BUXMBYLJGHCCBW-FXBPXSCXSA-N. The full InChI is InChI=1S/C21H37IS/c1-5-8-9-10-13-17(4)19-14-11-12-15-21(19)23-16-18(6-2)20(22)7-3/h6,15,17,19-20H,5,7-14,16H2,1-4H3/b18-6-.
What are the key properties of 1-[(2Z)-2-ethylidene-3-iodopentyl]sulfanyl-6-octan-2-ylcyclohexene?
1-[(2Z)-2-ethylidene-3-iodopentyl]sulfanyl-6-octan-2-ylcyclohexene has a molecular weight of 448.50 g/mol, XLogP of 8.17, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2Z)-2-ethylidene-3-iodopentyl]sulfanyl-6-octan-2-ylcyclohexene is sourced from PubChem (CID 89167804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).