1,4-dichloro-2,5-bis(heptylsulfanyl)benzene

C20H32Cl2S2 — CID 71322457

IUPAC1,4-dichloro-2,5-bis(heptylsulfanyl)benzene
SMILESCCCCCCCSc1cc(Cl)c(SCCCCCCC)cc1Cl
InChIInChI=1S/C20H32Cl2S2/c1-3-5-7-9-11-13-23-19-15-18(22)20(16-17(19)21)24-14-12-10-8-6-4-2/h15-16H,3-14H2,1-2H3
InChIKeyRHPJBZFQDZUGQB-UHFFFAOYSA-N
MW407.52 g/mol
LogP9.12
Rot. Bonds14

About 1,4-dichloro-2,5-bis(heptylsulfanyl)benzene

1,4-dichloro-2,5-bis(heptylsulfanyl)benzene (PubChem CID 71322457) has the molecular formula C20H32Cl2S2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 1,4-dichloro-2,5-bis(heptylsulfanyl)benzene.

Molecular Properties

Compound Name1,4-dichloro-2,5-bis(heptylsulfanyl)benzene
PubChem CID71322457
Molecular FormulaC20H32Cl2S2
Molecular Weight407.52 g/mol
Exact Mass406.13
IUPAC Name1,4-dichloro-2,5-bis(heptylsulfanyl)benzene
SMILESCCCCCCCSc1cc(Cl)c(SCCCCCCC)cc1Cl
InChIInChI=1S/C20H32Cl2S2/c1-3-5-7-9-11-13-23-19-15-18(22)20(16-17(19)21)24-14-12-10-8-6-4-2/h15-16H,3-14H2,1-2H3
InChIKeyRHPJBZFQDZUGQB-UHFFFAOYSA-N
XLogP9.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.52
LogP ≤ 59.12
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

2-chloro-5-methyl-4-pentylsulfanylaniline
CID 107747754
(3-chloro-4-pentylsulfanylphenyl)methanol
CID 107762038
1,2-bis(tricosylsulfanyl)benzene
CID 91011021
1-(3-chloro-4-pentylsulfanylphenyl)ethanone
CID 107750428
5-chloro-2-nonylsulfanylaniline
CID 43129563
5-methyl-1,2,3-tris(tetradecylsulfanyl)benzene
CID 91804113
1,4-bis(bromomethyl)-2,5-bis(dodecylsulfanyl)benzene
CID 146260591
4-butylsulfanyl-3-chloroaniline
CID 43305432
3-(2,4,5-trichlorophenyl)sulfanylpropan-1-amine
CID 13018774
2-chloro-4-pentylsulfanylaniline
CID 79149939
2-hexylsulfanyl-5-(4-hexylsulfanyl-2,5-dihydroxyphenyl)benzene-1,4-diol
CID 53240749
4,5-bis(heptylsulfanyl)benzene-1,2-dicarbonitrile
CID 50901663

Frequently Asked Questions

What is the IUPAC name of 1,4-dichloro-2,5-bis(heptylsulfanyl)benzene?
The IUPAC name of 1,4-dichloro-2,5-bis(heptylsulfanyl)benzene (CID 71322457) is 1,4-dichloro-2,5-bis(heptylsulfanyl)benzene.
What is the SMILES notation for 1,4-dichloro-2,5-bis(heptylsulfanyl)benzene?
The canonical SMILES for 1,4-dichloro-2,5-bis(heptylsulfanyl)benzene is CCCCCCCSc1cc(Cl)c(SCCCCCCC)cc1Cl.
What is the InChIKey of 1,4-dichloro-2,5-bis(heptylsulfanyl)benzene?
The InChIKey is RHPJBZFQDZUGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32Cl2S2/c1-3-5-7-9-11-13-23-19-15-18(22)20(16-17(19)21)24-14-12-10-8-6-4-2/h15-16H,3-14H2,1-2H3.
What are the key properties of 1,4-dichloro-2,5-bis(heptylsulfanyl)benzene?
1,4-dichloro-2,5-bis(heptylsulfanyl)benzene has a molecular weight of 407.52 g/mol, XLogP of 9.12, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dichloro-2,5-bis(heptylsulfanyl)benzene is sourced from PubChem (CID 71322457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).