3-bromo-2,2-bis(ethylsulfanyl)hexane

C10H21BrS2 — CID 57259139

IUPAC3-bromo-2,2-bis(ethylsulfanyl)hexane
SMILESCCCC(Br)C(C)(SCC)SCC
InChIInChI=1S/C10H21BrS2/c1-5-8-9(11)10(4,12-6-2)13-7-3/h9H,5-8H2,1-4H3
InChIKeyUPAOLYQCAFPVJN-UHFFFAOYSA-N
MW285.32 g/mol
LogP4.77
Rot. Bonds7

About 3-bromo-2,2-bis(ethylsulfanyl)hexane

3-bromo-2,2-bis(ethylsulfanyl)hexane (PubChem CID 57259139) has the molecular formula C10H21BrS2 and a molecular weight of 285.32 g/mol. Its IUPAC name is 3-bromo-2,2-bis(ethylsulfanyl)hexane.

Molecular Properties

Compound Name3-bromo-2,2-bis(ethylsulfanyl)hexane
PubChem CID57259139
Molecular FormulaC10H21BrS2
Molecular Weight285.32 g/mol
Exact Mass284.03
IUPAC Name3-bromo-2,2-bis(ethylsulfanyl)hexane
SMILESCCCC(Br)C(C)(SCC)SCC
InChIInChI=1S/C10H21BrS2/c1-5-8-9(11)10(4,12-6-2)13-7-3/h9H,5-8H2,1-4H3
InChIKeyUPAOLYQCAFPVJN-UHFFFAOYSA-N
XLogP4.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-bromo-2,2-bis(ethylsulfanyl)hexane 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-Bromo-2-ethylthiohexane
CID 129724281
1-Bromo-5-propan-2-ylsulfanylpentane
CID 13839967
1-Bromo-6-ethylsulfanylhexane
CID 13839970
1-Bromo-6-propylsulfanylhexane
CID 14464510
1-Bromo-5-propylsulfanylpentane
CID 64203574
1-Bromo-6-propan-2-ylsulfanylhexane
CID 85584522
1-Bromo-6-tert-butylsulfanylhexane
CID 134882579
1-(3-Bromo-2-pentylsulfanylpropyl)sulfanylpentane
CID 20357241
1-(3-Bromopropylsulfanyl)pentane
CID 20357264
1-(2-Bromoethylsulfanyl)hexane
CID 20460048
4-Bromo-4-hexylsulfanylthiane
CID 68561605
1-(1-Bromopropylsulfanyl)pentane
CID 88812435

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2,2-bis(ethylsulfanyl)hexane?
The IUPAC name of 3-bromo-2,2-bis(ethylsulfanyl)hexane (CID 57259139) is 3-bromo-2,2-bis(ethylsulfanyl)hexane.
What is the SMILES notation for 3-bromo-2,2-bis(ethylsulfanyl)hexane?
The canonical SMILES for 3-bromo-2,2-bis(ethylsulfanyl)hexane is CCCC(Br)C(C)(SCC)SCC.
What is the InChIKey of 3-bromo-2,2-bis(ethylsulfanyl)hexane?
The InChIKey is UPAOLYQCAFPVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21BrS2/c1-5-8-9(11)10(4,12-6-2)13-7-3/h9H,5-8H2,1-4H3.
What are the key properties of 3-bromo-2,2-bis(ethylsulfanyl)hexane?
3-bromo-2,2-bis(ethylsulfanyl)hexane has a molecular weight of 285.32 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2,2-bis(ethylsulfanyl)hexane is sourced from PubChem (CID 57259139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).