1-butylsulfanyl-4-(4-butylsulfanyl-2,5-dimethoxyphenyl)-2,5-dimethoxybenzene

C24H34O4S2 — CID 53240944

IUPAC1-butylsulfanyl-4-(4-butylsulfanyl-2,5-dimethoxyphenyl)-2,5-dimethoxybenzene
SMILESCCCCSc1cc(OC)c(-c2cc(OC)c(SCCCC)cc2OC)cc1OC
InChIInChI=1S/C24H34O4S2/c1-7-9-11-29-23-15-19(25-3)17(13-21(23)27-5)18-14-22(28-6)24(16-20(18)26-4)30-12-10-8-2/h13-16H,7-12H2,1-6H3
InChIKeyXSUVYCYOGCRRME-UHFFFAOYSA-N
MW450.67 g/mol
LogP7.17
Rot. Bonds13

About 1-butylsulfanyl-4-(4-butylsulfanyl-2,5-dimethoxyphenyl)-2,5-dimethoxybenzene

1-butylsulfanyl-4-(4-butylsulfanyl-2,5-dimethoxyphenyl)-2,5-dimethoxybenzene (PubChem CID 53240944) has the molecular formula C24H34O4S2 and a molecular weight of 450.67 g/mol. Its IUPAC name is 1-butylsulfanyl-4-(4-butylsulfanyl-2,5-dimethoxyphenyl)-2,5-dimethoxybenzene.

Molecular Properties

Compound Name1-butylsulfanyl-4-(4-butylsulfanyl-2,5-dimethoxyphenyl)-2,5-dimethoxybenzene
PubChem CID53240944
Molecular FormulaC24H34O4S2
Molecular Weight450.67 g/mol
Exact Mass450.19
IUPAC Name1-butylsulfanyl-4-(4-butylsulfanyl-2,5-dimethoxyphenyl)-2,5-dimethoxybenzene
SMILESCCCCSc1cc(OC)c(-c2cc(OC)c(SCCCC)cc2OC)cc1OC
InChIInChI=1S/C24H34O4S2/c1-7-9-11-29-23-15-19(25-3)17(13-21(23)27-5)18-14-22(28-6)24(16-20(18)26-4)30-12-10-8-2/h13-16H,7-12H2,1-6H3
InChIKeyXSUVYCYOGCRRME-UHFFFAOYSA-N
XLogP7.17
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.67
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,5-dimethoxy-4-pentylsulfanylbenzaldehyde
CID 11818038
2-(2,5-dimethoxy-4-pentylsulfanylphenyl)acetic acid
CID 3075990
1-(2,5-dimethoxy-4-pentylsulfanylphenyl)propan-2-amine
CID 11461761
4-hexylsulfanyl-3-methoxyaniline
CID 79830446
4-decylsulfanyl-3-methoxyaniline
CID 79829813
4,7,11,15,19,23,27,31,35,39,43,45,47,49,51,53,55,57,59,61,63,66-docosamethoxydodecacyclo[40.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29.230,33.234,37.238,41]hexahexaconta-1(44),2,4,6(64),7,9(63),10(62),11,13(61),14(60),15,17(59),18(58),19,21(57),22(56),23,25(55),26,28,30,32,34,36,38,40,42,45,47,49,51,53,65-tritriacontaene
CID 177477117
1-butylsulfanyl-2,3-dimethoxy-4-methylbenzene
CID 118335121
1,5-dibromo-2,4-bis(butylsulfanyl)benzene
CID 102375335
2-(4-butylsulfanyl-3,5-dimethoxyphenyl)acetonitrile
CID 44719636
4-(3-fluoropropylsulfanyl)-2,5-dimethoxybenzaldehyde
CID 12063238
1-dodecylsulfanyl-4-methoxynaphthalene
CID 71335030
5-fluoro-2-methoxy-4-propylsulfanylaniline
CID 107260157

Frequently Asked Questions

What is the IUPAC name of 1-butylsulfanyl-4-(4-butylsulfanyl-2,5-dimethoxyphenyl)-2,5-dimethoxybenzene?
The IUPAC name of 1-butylsulfanyl-4-(4-butylsulfanyl-2,5-dimethoxyphenyl)-2,5-dimethoxybenzene (CID 53240944) is 1-butylsulfanyl-4-(4-butylsulfanyl-2,5-dimethoxyphenyl)-2,5-dimethoxybenzene.
What is the SMILES notation for 1-butylsulfanyl-4-(4-butylsulfanyl-2,5-dimethoxyphenyl)-2,5-dimethoxybenzene?
The canonical SMILES for 1-butylsulfanyl-4-(4-butylsulfanyl-2,5-dimethoxyphenyl)-2,5-dimethoxybenzene is CCCCSc1cc(OC)c(-c2cc(OC)c(SCCCC)cc2OC)cc1OC.
What is the InChIKey of 1-butylsulfanyl-4-(4-butylsulfanyl-2,5-dimethoxyphenyl)-2,5-dimethoxybenzene?
The InChIKey is XSUVYCYOGCRRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O4S2/c1-7-9-11-29-23-15-19(25-3)17(13-21(23)27-5)18-14-22(28-6)24(16-20(18)26-4)30-12-10-8-2/h13-16H,7-12H2,1-6H3.
What are the key properties of 1-butylsulfanyl-4-(4-butylsulfanyl-2,5-dimethoxyphenyl)-2,5-dimethoxybenzene?
1-butylsulfanyl-4-(4-butylsulfanyl-2,5-dimethoxyphenyl)-2,5-dimethoxybenzene has a molecular weight of 450.67 g/mol, XLogP of 7.17, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfanyl-4-(4-butylsulfanyl-2,5-dimethoxyphenyl)-2,5-dimethoxybenzene is sourced from PubChem (CID 53240944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).