1-(4-bromophenyl)pentane-1-thiol

C11H15BrS — CID 121216677

IUPAC1-(4-bromophenyl)pentane-1-thiol
SMILESCCCCC(S)c1ccc(Br)cc1
InChIInChI=1S/C11H15BrS/c1-2-3-4-11(13)9-5-7-10(12)8-6-9/h5-8,11,13H,2-4H2,1H3
InChIKeyMWLNXQZFORFVTC-UHFFFAOYSA-N
MW259.21 g/mol
LogP4.61
Rot. Bonds4

About 1-(4-bromophenyl)pentane-1-thiol

1-(4-bromophenyl)pentane-1-thiol (PubChem CID 121216677) has the molecular formula C11H15BrS and a molecular weight of 259.21 g/mol. Its IUPAC name is 1-(4-bromophenyl)pentane-1-thiol.

Molecular Properties

Compound Name1-(4-bromophenyl)pentane-1-thiol
PubChem CID121216677
Molecular FormulaC11H15BrS
Molecular Weight259.21 g/mol
Exact Mass258.01
IUPAC Name1-(4-bromophenyl)pentane-1-thiol
SMILESCCCCC(S)c1ccc(Br)cc1
InChIInChI=1S/C11H15BrS/c1-2-3-4-11(13)9-5-7-10(12)8-6-9/h5-8,11,13H,2-4H2,1H3
InChIKeyMWLNXQZFORFVTC-UHFFFAOYSA-N
XLogP4.61
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.21
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-bromo-4-[1-(4-bromophenyl)pentyl]benzene
CID 154634126
1-(4-bromophenyl)propane-1-thiol
CID 43124141
1-(4-chlorophenyl)heptane-1-thiol
CID 173233874
(1R)-1-(4-bromophenyl)hexan-1-ol
CID 57438971
(1S)-1-(4-bromophenyl)hexan-1-amine
CID 28979678
(1R)-1-(4-bromophenyl)hexan-1-amine
CID 28979676
(1S)-1-(4-bromophenyl)octan-1-ol
CID 124554353
1-bromo-4-(1-bromodecan-2-yl)benzene
CID 79434996
1-(4-chlorophenyl)butane-1-thiol
CID 57054877
1-phenylicosane-1-thiol;sulfuric acid
CID 88826200
N-[1-(4-bromophenyl)ethyl]nonan-2-amine
CID 63454622
1-bromo-4-[2-(bromomethyl)hexyl]benzene
CID 66040689

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)pentane-1-thiol?
The IUPAC name of 1-(4-bromophenyl)pentane-1-thiol (CID 121216677) is 1-(4-bromophenyl)pentane-1-thiol.
What is the SMILES notation for 1-(4-bromophenyl)pentane-1-thiol?
The canonical SMILES for 1-(4-bromophenyl)pentane-1-thiol is CCCCC(S)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)pentane-1-thiol?
The InChIKey is MWLNXQZFORFVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrS/c1-2-3-4-11(13)9-5-7-10(12)8-6-9/h5-8,11,13H,2-4H2,1H3.
What are the key properties of 1-(4-bromophenyl)pentane-1-thiol?
1-(4-bromophenyl)pentane-1-thiol has a molecular weight of 259.21 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)pentane-1-thiol is sourced from PubChem (CID 121216677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).