1-chloro-4-[(Z)-1-phenylsulfanyldec-1-en-2-yl]sulfanylbenzene

C22H27ClS2 — CID 134935365

IUPAC1-chloro-4-[(Z)-1-phenylsulfanyldec-1-en-2-yl]sulfanylbenzene
SMILESCCCCCCCC/C(=C/Sc1ccccc1)Sc1ccc(Cl)cc1
InChIInChI=1S/C22H27ClS2/c1-2-3-4-5-6-8-13-22(18-24-20-11-9-7-10-12-20)25-21-16-14-19(23)15-17-21/h7,9-12,14-18H,2-6,8,13H2,1H3/b22-18-
InChIKeyZLFMUFUEQMSAMV-PYCFMQQDSA-N
MW391.05 g/mol
LogP8.82
Rot. Bonds11

About 1-chloro-4-[(Z)-1-phenylsulfanyldec-1-en-2-yl]sulfanylbenzene

1-chloro-4-[(Z)-1-phenylsulfanyldec-1-en-2-yl]sulfanylbenzene (PubChem CID 134935365) has the molecular formula C22H27ClS2 and a molecular weight of 391.05 g/mol. Its IUPAC name is 1-chloro-4-[(Z)-1-phenylsulfanyldec-1-en-2-yl]sulfanylbenzene.

Molecular Properties

Compound Name1-chloro-4-[(Z)-1-phenylsulfanyldec-1-en-2-yl]sulfanylbenzene
PubChem CID134935365
Molecular FormulaC22H27ClS2
Molecular Weight391.05 g/mol
Exact Mass390.12
IUPAC Name1-chloro-4-[(Z)-1-phenylsulfanyldec-1-en-2-yl]sulfanylbenzene
SMILESCCCCCCCC/C(=C/Sc1ccccc1)Sc1ccc(Cl)cc1
InChIInChI=1S/C22H27ClS2/c1-2-3-4-5-6-8-13-22(18-24-20-11-9-7-10-12-20)25-21-16-14-19(23)15-17-21/h7,9-12,14-18H,2-6,8,13H2,1H3/b22-18-
InChIKeyZLFMUFUEQMSAMV-PYCFMQQDSA-N
XLogP8.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.05
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1Z,6Z)-1,6,7-tris(phenylsulfanyl)hepta-1,6-dien-2-yl]sulfanylbenzene
CID 11364539
1-methyl-4-[1-(4-methylphenyl)sulfanylhex-1-en-2-ylsulfanyl]benzene
CID 71401794
[(E)-tridec-6-en-6-yl]sulfanylbenzene
CID 102371655
[(Z)-nonadec-9-en-9-yl]sulfanylbenzene
CID 100973714
(E)-3-phenylsulfanyldec-2-enal
CID 15529409
S-(4-chlorophenyl) decanethioate
CID 71395565
1-methoxy-4-[(E)-1-methylsulfanyldec-1-en-2-yl]sulfanylbenzene
CID 102086567
N,N-dimethyl-2,3-bis(phenylsulfanyl)prop-2-en-1-amine
CID 5246314
[(E)-non-4-en-4-yl]sulfanylbenzene
CID 177448686
1-[(E)-1-phenylsulfanyldodec-1-en-2-yl]cyclohexan-1-ol
CID 134934708
1-chlorooct-1-enylsulfanylbenzene
CID 73098028
phenyl N-phenyl-2-(phenylsulfanylmethylidene)hexanimidothioate
CID 67542990

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[(Z)-1-phenylsulfanyldec-1-en-2-yl]sulfanylbenzene?
The IUPAC name of 1-chloro-4-[(Z)-1-phenylsulfanyldec-1-en-2-yl]sulfanylbenzene (CID 134935365) is 1-chloro-4-[(Z)-1-phenylsulfanyldec-1-en-2-yl]sulfanylbenzene.
What is the SMILES notation for 1-chloro-4-[(Z)-1-phenylsulfanyldec-1-en-2-yl]sulfanylbenzene?
The canonical SMILES for 1-chloro-4-[(Z)-1-phenylsulfanyldec-1-en-2-yl]sulfanylbenzene is CCCCCCCC/C(=C/Sc1ccccc1)Sc1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-[(Z)-1-phenylsulfanyldec-1-en-2-yl]sulfanylbenzene?
The InChIKey is ZLFMUFUEQMSAMV-PYCFMQQDSA-N. The full InChI is InChI=1S/C22H27ClS2/c1-2-3-4-5-6-8-13-22(18-24-20-11-9-7-10-12-20)25-21-16-14-19(23)15-17-21/h7,9-12,14-18H,2-6,8,13H2,1H3/b22-18-.
What are the key properties of 1-chloro-4-[(Z)-1-phenylsulfanyldec-1-en-2-yl]sulfanylbenzene?
1-chloro-4-[(Z)-1-phenylsulfanyldec-1-en-2-yl]sulfanylbenzene has a molecular weight of 391.05 g/mol, XLogP of 8.82, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[(Z)-1-phenylsulfanyldec-1-en-2-yl]sulfanylbenzene is sourced from PubChem (CID 134935365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).