1,5-dibromo-2,4-bis(butylsulfanyl)benzene

C14H20Br2S2 — CID 102375335

IUPAC1,5-dibromo-2,4-bis(butylsulfanyl)benzene
SMILESCCCCSc1cc(SCCCC)c(Br)cc1Br
InChIInChI=1S/C14H20Br2S2/c1-3-5-7-17-13-10-14(18-8-6-4-2)12(16)9-11(13)15/h9-10H,3-8H2,1-2H3
InChIKeyUQTVUPQHFSHIGQ-UHFFFAOYSA-N
MW412.26 g/mol
LogP7.00
Rot. Bonds8

About 1,5-dibromo-2,4-bis(butylsulfanyl)benzene

1,5-dibromo-2,4-bis(butylsulfanyl)benzene (PubChem CID 102375335) has the molecular formula C14H20Br2S2 and a molecular weight of 412.26 g/mol. Its IUPAC name is 1,5-dibromo-2,4-bis(butylsulfanyl)benzene.

Molecular Properties

Compound Name1,5-dibromo-2,4-bis(butylsulfanyl)benzene
PubChem CID102375335
Molecular FormulaC14H20Br2S2
Molecular Weight412.26 g/mol
Exact Mass409.94
IUPAC Name1,5-dibromo-2,4-bis(butylsulfanyl)benzene
SMILESCCCCSc1cc(SCCCC)c(Br)cc1Br
InChIInChI=1S/C14H20Br2S2/c1-3-5-7-17-13-10-14(18-8-6-4-2)12(16)9-11(13)15/h9-10H,3-8H2,1-2H3
InChIKeyUQTVUPQHFSHIGQ-UHFFFAOYSA-N
XLogP7.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.26
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,5-dibromo-2,4-bis(butylsulfanyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-5-(5-bromo-4-butylsulfanylthiophen-2-yl)-3-butylsulfanylthiophene
CID 56641526
1-bromo-2-pentylsulfanylbenzene
CID 91658468
1-(5-bromo-2-butylsulfanylphenyl)ethanamine
CID 82969612
1,4-bis(bromomethyl)-2,5-bis(dodecylsulfanyl)benzene
CID 146260591
5-bromo-2-butylsulfanylbenzoic acid
CID 114896235
1-butylsulfanyl-4-(4-butylsulfanyl-2,5-dimethoxyphenyl)-2,5-dimethoxybenzene
CID 53240944
1,4-dichloro-2,5-bis(heptylsulfanyl)benzene
CID 71322457
5-bromo-2-octylsulfanylaniline
CID 43306029
5-bromo-2-decylsulfanylaniline
CID 55222801
4-bromo-2-hexylsulfanyl-5-methylbenzaldehyde
CID 88980764
N-[(4-bromo-2-butylsulfanylphenyl)methyl]propan-1-amine
CID 63808012
1,2-bis(tricosylsulfanyl)benzene
CID 91011021

Frequently Asked Questions

What is the IUPAC name of 1,5-dibromo-2,4-bis(butylsulfanyl)benzene?
The IUPAC name of 1,5-dibromo-2,4-bis(butylsulfanyl)benzene (CID 102375335) is 1,5-dibromo-2,4-bis(butylsulfanyl)benzene.
What is the SMILES notation for 1,5-dibromo-2,4-bis(butylsulfanyl)benzene?
The canonical SMILES for 1,5-dibromo-2,4-bis(butylsulfanyl)benzene is CCCCSc1cc(SCCCC)c(Br)cc1Br.
What is the InChIKey of 1,5-dibromo-2,4-bis(butylsulfanyl)benzene?
The InChIKey is UQTVUPQHFSHIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Br2S2/c1-3-5-7-17-13-10-14(18-8-6-4-2)12(16)9-11(13)15/h9-10H,3-8H2,1-2H3.
What are the key properties of 1,5-dibromo-2,4-bis(butylsulfanyl)benzene?
1,5-dibromo-2,4-bis(butylsulfanyl)benzene has a molecular weight of 412.26 g/mol, XLogP of 7.00, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dibromo-2,4-bis(butylsulfanyl)benzene is sourced from PubChem (CID 102375335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).