1,2-dichloro-4-[[[(Z)-3-(3-methoxyphenyl)sulfanylprop-1-enyl]disulfanyl]methyl]benzene

C17H16Cl2OS3 — CID 139340758

IUPAC1,2-dichloro-4-[[[(Z)-3-(3-methoxyphenyl)sulfanylprop-1-enyl]disulfanyl]methyl]benzene
SMILESCOc1cccc(SC/C=C\SSCc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C17H16Cl2OS3/c1-20-14-4-2-5-15(11-14)21-8-3-9-22-23-12-13-6-7-16(18)17(19)10-13/h2-7,9-11H,8,12H2,1H3/b9-3-
InChIKeyFRPGCXIZAPLHFV-OQFOIZHKSA-N
MW403.42 g/mol
LogP7.19
Rot. Bonds8

About 1,2-dichloro-4-[[[(Z)-3-(3-methoxyphenyl)sulfanylprop-1-enyl]disulfanyl]methyl]benzene

1,2-dichloro-4-[[[(Z)-3-(3-methoxyphenyl)sulfanylprop-1-enyl]disulfanyl]methyl]benzene (PubChem CID 139340758) has the molecular formula C17H16Cl2OS3 and a molecular weight of 403.42 g/mol. Its IUPAC name is 1,2-dichloro-4-[[[(Z)-3-(3-methoxyphenyl)sulfanylprop-1-enyl]disulfanyl]methyl]benzene.

Molecular Properties

Compound Name1,2-dichloro-4-[[[(Z)-3-(3-methoxyphenyl)sulfanylprop-1-enyl]disulfanyl]methyl]benzene
PubChem CID139340758
Molecular FormulaC17H16Cl2OS3
Molecular Weight403.42 g/mol
Exact Mass401.97
IUPAC Name1,2-dichloro-4-[[[(Z)-3-(3-methoxyphenyl)sulfanylprop-1-enyl]disulfanyl]methyl]benzene
SMILESCOc1cccc(SC/C=C\SSCc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C17H16Cl2OS3/c1-20-14-4-2-5-15(11-14)21-8-3-9-22-23-12-13-6-7-16(18)17(19)10-13/h2-7,9-11H,8,12H2,1H3/b9-3-
InChIKeyFRPGCXIZAPLHFV-OQFOIZHKSA-N
XLogP7.19
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.42
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-fluoro-4-[[[(Z)-3-(3-methoxyphenyl)sulfanylprop-1-enyl]disulfanyl]methyl]benzene
CID 139340854
2-chloro-5-[(3-methoxyphenyl)sulfanylmethyl]aniline
CID 43350014
3,6-dichloro-2-[(3-methoxyphenyl)sulfanylmethyl]pyridine
CID 55127840
2-chloro-4-[(3-methoxyphenyl)sulfanylmethyl]pyridine
CID 62046322
[4-[(3-methoxyphenyl)sulfanylmethyl]-2-pyridinyl]methanamine
CID 63883446
1-[[[(E)-3-benzylsulfanylprop-1-enyl]disulfanyl]methyl]-4-methoxybenzene
CID 139340755
[2-methoxy-5-[(3-methoxyphenyl)sulfanylmethyl]phenyl]methanamine
CID 65338277
4-bromo-2-chloro-1-[(3-methoxyphenyl)sulfanylmethyl]benzene
CID 113471418
(1R)-N-[(3,4-dichlorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81376275
(2R)-1-(3-methoxyphenyl)sulfanylpropan-2-ol
CID 106933261
1-chloro-4-(chloromethyl)-2-(3-methoxyphenyl)benzene
CID 82122933
(Z)-2-fluoro-4-(3-methoxyphenyl)sulfanylbut-2-en-1-amine;hydrochloride
CID 66983268

Frequently Asked Questions

What is the IUPAC name of 1,2-dichloro-4-[[[(Z)-3-(3-methoxyphenyl)sulfanylprop-1-enyl]disulfanyl]methyl]benzene?
The IUPAC name of 1,2-dichloro-4-[[[(Z)-3-(3-methoxyphenyl)sulfanylprop-1-enyl]disulfanyl]methyl]benzene (CID 139340758) is 1,2-dichloro-4-[[[(Z)-3-(3-methoxyphenyl)sulfanylprop-1-enyl]disulfanyl]methyl]benzene.
What is the SMILES notation for 1,2-dichloro-4-[[[(Z)-3-(3-methoxyphenyl)sulfanylprop-1-enyl]disulfanyl]methyl]benzene?
The canonical SMILES for 1,2-dichloro-4-[[[(Z)-3-(3-methoxyphenyl)sulfanylprop-1-enyl]disulfanyl]methyl]benzene is COc1cccc(SC/C=C\SSCc2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of 1,2-dichloro-4-[[[(Z)-3-(3-methoxyphenyl)sulfanylprop-1-enyl]disulfanyl]methyl]benzene?
The InChIKey is FRPGCXIZAPLHFV-OQFOIZHKSA-N. The full InChI is InChI=1S/C17H16Cl2OS3/c1-20-14-4-2-5-15(11-14)21-8-3-9-22-23-12-13-6-7-16(18)17(19)10-13/h2-7,9-11H,8,12H2,1H3/b9-3-.
What are the key properties of 1,2-dichloro-4-[[[(Z)-3-(3-methoxyphenyl)sulfanylprop-1-enyl]disulfanyl]methyl]benzene?
1,2-dichloro-4-[[[(Z)-3-(3-methoxyphenyl)sulfanylprop-1-enyl]disulfanyl]methyl]benzene has a molecular weight of 403.42 g/mol, XLogP of 7.19, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-4-[[[(Z)-3-(3-methoxyphenyl)sulfanylprop-1-enyl]disulfanyl]methyl]benzene is sourced from PubChem (CID 139340758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).