1-chlorooct-1-enylsulfanylbenzene

C14H19ClS — CID 73098028

IUPAC1-chlorooct-1-enylsulfanylbenzene
SMILESCCCCCCC=C(Cl)Sc1ccccc1
InChIInChI=1S/C14H19ClS/c1-2-3-4-5-9-12-14(15)16-13-10-7-6-8-11-13/h6-8,10-12H,2-5,9H2,1H3
InChIKeyWDWBBJRGMHVVSA-UHFFFAOYSA-N
MW254.83 g/mol
LogP5.83
Rot. Bonds7

About 1-chlorooct-1-enylsulfanylbenzene

1-chlorooct-1-enylsulfanylbenzene (PubChem CID 73098028) has the molecular formula C14H19ClS and a molecular weight of 254.83 g/mol. Its IUPAC name is 1-chlorooct-1-enylsulfanylbenzene.

Molecular Properties

Compound Name1-chlorooct-1-enylsulfanylbenzene
PubChem CID73098028
Molecular FormulaC14H19ClS
Molecular Weight254.83 g/mol
Exact Mass254.09
IUPAC Name1-chlorooct-1-enylsulfanylbenzene
SMILESCCCCCCC=C(Cl)Sc1ccccc1
InChIInChI=1S/C14H19ClS/c1-2-3-4-5-9-12-14(15)16-13-10-7-6-8-11-13/h6-8,10-12H,2-5,9H2,1H3
InChIKeyWDWBBJRGMHVVSA-UHFFFAOYSA-N
XLogP5.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.83
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-nonadec-9-en-9-yl]sulfanylbenzene
CID 100973714
[(E)-tridec-6-en-6-yl]sulfanylbenzene
CID 102371655
[(Z)-1-phenylsulfanylundec-1-enyl]benzene
CID 134932780
[(Z)-1-phenylhept-1-enyl]sulfanylbenzene
CID 10924031
[(Z)-hept-2-en-2-yl]sulfanylbenzene
CID 101384616
[(E)-non-4-en-4-yl]sulfanylbenzene
CID 177448686
sodium;hydride;1-phenyltetradec-1-enylbenzene
CID 173018182
non-1-enylsulfanylbenzene
CID 72760837
[(Z)-1-nitrohex-1-enyl]sulfanylbenzene
CID 14006135
octadec-2-enylsulfanylbenzene
CID 54280562
2-phenylundec-2-ene-1-thiol
CID 175069404
(E)-3-phenylsulfanyldec-2-enal
CID 15529409

Frequently Asked Questions

What is the IUPAC name of 1-chlorooct-1-enylsulfanylbenzene?
The IUPAC name of 1-chlorooct-1-enylsulfanylbenzene (CID 73098028) is 1-chlorooct-1-enylsulfanylbenzene.
What is the SMILES notation for 1-chlorooct-1-enylsulfanylbenzene?
The canonical SMILES for 1-chlorooct-1-enylsulfanylbenzene is CCCCCCC=C(Cl)Sc1ccccc1.
What is the InChIKey of 1-chlorooct-1-enylsulfanylbenzene?
The InChIKey is WDWBBJRGMHVVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClS/c1-2-3-4-5-9-12-14(15)16-13-10-7-6-8-11-13/h6-8,10-12H,2-5,9H2,1H3.
What are the key properties of 1-chlorooct-1-enylsulfanylbenzene?
1-chlorooct-1-enylsulfanylbenzene has a molecular weight of 254.83 g/mol, XLogP of 5.83, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chlorooct-1-enylsulfanylbenzene is sourced from PubChem (CID 73098028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).