2-bromo-3-octylsulfanylthiophene

C12H19BrS2 — CID 122387808

IUPAC2-bromo-3-octylsulfanylthiophene
SMILESCCCCCCCCSc1ccsc1Br
InChIInChI=1S/C12H19BrS2/c1-2-3-4-5-6-7-9-14-11-8-10-15-12(11)13/h8,10H,2-7,9H2,1H3
InChIKeySUGYWRIAAJIOBQ-UHFFFAOYSA-N
MW307.32 g/mol
LogP5.96
Rot. Bonds8

About 2-bromo-3-octylsulfanylthiophene

2-bromo-3-octylsulfanylthiophene (PubChem CID 122387808) has the molecular formula C12H19BrS2 and a molecular weight of 307.32 g/mol. Its IUPAC name is 2-bromo-3-octylsulfanylthiophene.

Molecular Properties

Compound Name2-bromo-3-octylsulfanylthiophene
PubChem CID122387808
Molecular FormulaC12H19BrS2
Molecular Weight307.32 g/mol
Exact Mass306.01
IUPAC Name2-bromo-3-octylsulfanylthiophene
SMILESCCCCCCCCSc1ccsc1Br
InChIInChI=1S/C12H19BrS2/c1-2-3-4-5-6-7-9-14-11-8-10-15-12(11)13/h8,10H,2-7,9H2,1H3
InChIKeySUGYWRIAAJIOBQ-UHFFFAOYSA-N
XLogP5.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.32
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-bromo-3-octylsulfanylthiophene 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

1,2-bis(tricosylsulfanyl)benzene
CID 91011021
5-bromo-2-decylsulfanylaniline
CID 55222801
5-bromo-2-octylsulfanylaniline
CID 43306029
1-bromo-2-pentylsulfanylbenzene
CID 91658468
2-bromo-3-icosylthiophene
CID 141267982
2-bromo-3-dodecylthiophene
CID 10426816
2-bromo-3-hexadecan-7-ylthiophene
CID 164890345
2-bromo-3-(2-octyldodecyl)thiophene
CID 67031724
2-bromo-3-(2-hexyldecyl)thiophene
CID 67453822
2-(3-butylsulfanylthiophen-2-yl)-5-[5-(3-butylsulfanylthiophen-2-yl)thiophen-2-yl]thiophene
CID 10505776
1,4-bis(bromomethyl)-2,5-bis(dodecylsulfanyl)benzene
CID 146260591
1-methyl-2-undecylsulfanylbenzene
CID 173415196

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-octylsulfanylthiophene?
The IUPAC name of 2-bromo-3-octylsulfanylthiophene (CID 122387808) is 2-bromo-3-octylsulfanylthiophene.
What is the SMILES notation for 2-bromo-3-octylsulfanylthiophene?
The canonical SMILES for 2-bromo-3-octylsulfanylthiophene is CCCCCCCCSc1ccsc1Br.
What is the InChIKey of 2-bromo-3-octylsulfanylthiophene?
The InChIKey is SUGYWRIAAJIOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrS2/c1-2-3-4-5-6-7-9-14-11-8-10-15-12(11)13/h8,10H,2-7,9H2,1H3.
What are the key properties of 2-bromo-3-octylsulfanylthiophene?
2-bromo-3-octylsulfanylthiophene has a molecular weight of 307.32 g/mol, XLogP of 5.96, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-octylsulfanylthiophene is sourced from PubChem (CID 122387808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).