4-bromobutylsulfanylcyclohexane

C10H19BrS — CID 60872496

IUPAC4-bromobutylsulfanylcyclohexane
SMILESBrCCCCSC1CCCCC1
InChIInChI=1S/C10H19BrS/c11-8-4-5-9-12-10-6-2-1-3-7-10/h10H,1-9H2
InChIKeyNWNDBMHBCHBVJA-UHFFFAOYSA-N
MW251.23 g/mol
LogP4.23
Rot. Bonds5

About 4-bromobutylsulfanylcyclohexane

4-bromobutylsulfanylcyclohexane (PubChem CID 60872496) has the molecular formula C10H19BrS and a molecular weight of 251.23 g/mol. Its IUPAC name is 4-bromobutylsulfanylcyclohexane.

Molecular Properties

Compound Name4-bromobutylsulfanylcyclohexane
PubChem CID60872496
Molecular FormulaC10H19BrS
Molecular Weight251.23 g/mol
Exact Mass250.04
IUPAC Name4-bromobutylsulfanylcyclohexane
SMILESBrCCCCSC1CCCCC1
InChIInChI=1S/C10H19BrS/c11-8-4-5-9-12-10-6-2-1-3-7-10/h10H,1-9H2
InChIKeyNWNDBMHBCHBVJA-UHFFFAOYSA-N
XLogP4.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.23
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

((2-Bromoethyl)thio)cyclohexane
CID 22455667
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-Bromopropylsulfanyl)pentane
CID 20357264
1-(2-Bromoethylsulfanyl)hexane
CID 20460048
1-Bromoethylsulfanylcyclohexane
CID 70102575
2-(Bromomethyl)thiane
CID 79006804

Frequently Asked Questions

What is the IUPAC name of 4-bromobutylsulfanylcyclohexane?
The IUPAC name of 4-bromobutylsulfanylcyclohexane (CID 60872496) is 4-bromobutylsulfanylcyclohexane.
What is the SMILES notation for 4-bromobutylsulfanylcyclohexane?
The canonical SMILES for 4-bromobutylsulfanylcyclohexane is BrCCCCSC1CCCCC1.
What is the InChIKey of 4-bromobutylsulfanylcyclohexane?
The InChIKey is NWNDBMHBCHBVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19BrS/c11-8-4-5-9-12-10-6-2-1-3-7-10/h10H,1-9H2.
What are the key properties of 4-bromobutylsulfanylcyclohexane?
4-bromobutylsulfanylcyclohexane has a molecular weight of 251.23 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromobutylsulfanylcyclohexane is sourced from PubChem (CID 60872496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).