1-iodo-4-[3-[(Z)-4-methylpent-2-en-3-yl]sulfanylbut-3-en-1-ynyl]benzene

C16H17IS — CID 88570694

IUPAC1-iodo-4-[3-[(Z)-4-methylpent-2-en-3-yl]sulfanylbut-3-en-1-ynyl]benzene
SMILESC=C(C#Cc1ccc(I)cc1)S/C(=C\C)C(C)C
InChIInChI=1S/C16H17IS/c1-5-16(12(2)3)18-13(4)6-7-14-8-10-15(17)11-9-14/h5,8-12H,4H2,1-3H3/b16-5-
InChIKeyLGSYFNZFGNGCAA-BNCCVWRVSA-N
MW368.28 g/mol
LogP5.45
Rot. Bonds3

About 1-iodo-4-[3-[(Z)-4-methylpent-2-en-3-yl]sulfanylbut-3-en-1-ynyl]benzene

1-iodo-4-[3-[(Z)-4-methylpent-2-en-3-yl]sulfanylbut-3-en-1-ynyl]benzene (PubChem CID 88570694) has the molecular formula C16H17IS and a molecular weight of 368.28 g/mol. Its IUPAC name is 1-iodo-4-[3-[(Z)-4-methylpent-2-en-3-yl]sulfanylbut-3-en-1-ynyl]benzene.

Molecular Properties

Compound Name1-iodo-4-[3-[(Z)-4-methylpent-2-en-3-yl]sulfanylbut-3-en-1-ynyl]benzene
PubChem CID88570694
Molecular FormulaC16H17IS
Molecular Weight368.28 g/mol
Exact Mass368.01
IUPAC Name1-iodo-4-[3-[(Z)-4-methylpent-2-en-3-yl]sulfanylbut-3-en-1-ynyl]benzene
SMILESC=C(C#Cc1ccc(I)cc1)S/C(=C\C)C(C)C
InChIInChI=1S/C16H17IS/c1-5-16(12(2)3)18-13(4)6-7-14-8-10-15(17)11-9-14/h5,8-12H,4H2,1-3H3/b16-5-
InChIKeyLGSYFNZFGNGCAA-BNCCVWRVSA-N
XLogP5.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.28
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-iodo-4-[3-[(Z)-4-methylpent-2-en-3-yl]sulfanylbut-3-en-1-ynyl]benzene?
The IUPAC name of 1-iodo-4-[3-[(Z)-4-methylpent-2-en-3-yl]sulfanylbut-3-en-1-ynyl]benzene (CID 88570694) is 1-iodo-4-[3-[(Z)-4-methylpent-2-en-3-yl]sulfanylbut-3-en-1-ynyl]benzene.
What is the SMILES notation for 1-iodo-4-[3-[(Z)-4-methylpent-2-en-3-yl]sulfanylbut-3-en-1-ynyl]benzene?
The canonical SMILES for 1-iodo-4-[3-[(Z)-4-methylpent-2-en-3-yl]sulfanylbut-3-en-1-ynyl]benzene is C=C(C#Cc1ccc(I)cc1)S/C(=C\C)C(C)C.
What is the InChIKey of 1-iodo-4-[3-[(Z)-4-methylpent-2-en-3-yl]sulfanylbut-3-en-1-ynyl]benzene?
The InChIKey is LGSYFNZFGNGCAA-BNCCVWRVSA-N. The full InChI is InChI=1S/C16H17IS/c1-5-16(12(2)3)18-13(4)6-7-14-8-10-15(17)11-9-14/h5,8-12H,4H2,1-3H3/b16-5-.
What are the key properties of 1-iodo-4-[3-[(Z)-4-methylpent-2-en-3-yl]sulfanylbut-3-en-1-ynyl]benzene?
1-iodo-4-[3-[(Z)-4-methylpent-2-en-3-yl]sulfanylbut-3-en-1-ynyl]benzene has a molecular weight of 368.28 g/mol, XLogP of 5.45, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-4-[3-[(Z)-4-methylpent-2-en-3-yl]sulfanylbut-3-en-1-ynyl]benzene is sourced from PubChem (CID 88570694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).