1-[(S)-[(E)-1-iodo-2-methylhex-1-enyl]sulfinyl]-4-methylbenzene

C14H19IOS — CID 10713647

IUPAC1-[(S)-[(E)-1-iodo-2-methylhex-1-enyl]sulfinyl]-4-methylbenzene
SMILESCCCC/C(C)=C(/I)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C14H19IOS/c1-4-5-6-12(3)14(15)17(16)13-9-7-11(2)8-10-13/h7-10H,4-6H2,1-3H3/b14-12-/t17-/m0/s1
InChIKeyWQILGNGVZBCIIU-AINHQSCGSA-N
MW362.28 g/mol
LogP4.96
Rot. Bonds5

About 1-[(S)-[(E)-1-iodo-2-methylhex-1-enyl]sulfinyl]-4-methylbenzene

1-[(S)-[(E)-1-iodo-2-methylhex-1-enyl]sulfinyl]-4-methylbenzene (PubChem CID 10713647) has the molecular formula C14H19IOS and a molecular weight of 362.28 g/mol. Its IUPAC name is 1-[(S)-[(E)-1-iodo-2-methylhex-1-enyl]sulfinyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[(S)-[(E)-1-iodo-2-methylhex-1-enyl]sulfinyl]-4-methylbenzene
PubChem CID10713647
Molecular FormulaC14H19IOS
Molecular Weight362.28 g/mol
Exact Mass362.02
IUPAC Name1-[(S)-[(E)-1-iodo-2-methylhex-1-enyl]sulfinyl]-4-methylbenzene
SMILESCCCC/C(C)=C(/I)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C14H19IOS/c1-4-5-6-12(3)14(15)17(16)13-9-7-11(2)8-10-13/h7-10H,4-6H2,1-3H3/b14-12-/t17-/m0/s1
InChIKeyWQILGNGVZBCIIU-AINHQSCGSA-N
XLogP4.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.28
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(S)-[(E)-1-iodo-2-methylhex-1-enyl]sulfinyl]-4-methylbenzene?
The IUPAC name of 1-[(S)-[(E)-1-iodo-2-methylhex-1-enyl]sulfinyl]-4-methylbenzene (CID 10713647) is 1-[(S)-[(E)-1-iodo-2-methylhex-1-enyl]sulfinyl]-4-methylbenzene.
What is the SMILES notation for 1-[(S)-[(E)-1-iodo-2-methylhex-1-enyl]sulfinyl]-4-methylbenzene?
The canonical SMILES for 1-[(S)-[(E)-1-iodo-2-methylhex-1-enyl]sulfinyl]-4-methylbenzene is CCCC/C(C)=C(/I)[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of 1-[(S)-[(E)-1-iodo-2-methylhex-1-enyl]sulfinyl]-4-methylbenzene?
The InChIKey is WQILGNGVZBCIIU-AINHQSCGSA-N. The full InChI is InChI=1S/C14H19IOS/c1-4-5-6-12(3)14(15)17(16)13-9-7-11(2)8-10-13/h7-10H,4-6H2,1-3H3/b14-12-/t17-/m0/s1.
What are the key properties of 1-[(S)-[(E)-1-iodo-2-methylhex-1-enyl]sulfinyl]-4-methylbenzene?
1-[(S)-[(E)-1-iodo-2-methylhex-1-enyl]sulfinyl]-4-methylbenzene has a molecular weight of 362.28 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-[(E)-1-iodo-2-methylhex-1-enyl]sulfinyl]-4-methylbenzene is sourced from PubChem (CID 10713647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).