2-[(4-bromophenyl)methyl]tridecane-1-thiol;hydrochloride

C20H34BrClS — CID 173007185

IUPAC2-[(4-bromophenyl)methyl]tridecane-1-thiol;hydrochloride
SMILESCCCCCCCCCCCC(CS)Cc1ccc(Br)cc1.Cl
InChIInChI=1S/C20H33BrS.ClH/c1-2-3-4-5-6-7-8-9-10-11-19(17-22)16-18-12-14-20(21)15-13-18;/h12-15,19,22H,2-11,16-17H2,1H3;1H
InChIKeyVEUYWNGGOCZTOQ-UHFFFAOYSA-N
MW421.92 g/mol
LogP7.88
Rot. Bonds13

About 2-[(4-bromophenyl)methyl]tridecane-1-thiol;hydrochloride

2-[(4-bromophenyl)methyl]tridecane-1-thiol;hydrochloride (PubChem CID 173007185) has the molecular formula C20H34BrClS and a molecular weight of 421.92 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]tridecane-1-thiol;hydrochloride.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]tridecane-1-thiol;hydrochloride
PubChem CID173007185
Molecular FormulaC20H34BrClS
Molecular Weight421.92 g/mol
Exact Mass420.13
IUPAC Name2-[(4-bromophenyl)methyl]tridecane-1-thiol;hydrochloride
SMILESCCCCCCCCCCCC(CS)Cc1ccc(Br)cc1.Cl
InChIInChI=1S/C20H33BrS.ClH/c1-2-3-4-5-6-7-8-9-10-11-19(17-22)16-18-12-14-20(21)15-13-18;/h12-15,19,22H,2-11,16-17H2,1H3;1H
InChIKeyVEUYWNGGOCZTOQ-UHFFFAOYSA-N
XLogP7.88
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.92
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-4-[2-(bromomethyl)decyl]benzene
CID 66042495
2-[(4-bromophenyl)methyl]-N-methylundecan-1-amine
CID 63521360
4-[2-(sulfanylmethyl)tridecyl]benzonitrile
CID 21492436
4-[2-(sulfanylmethyl)tridecyl]benzoic acid
CID 21492427
1-bromo-4-[2-(bromomethyl)hexyl]benzene
CID 66040689
2-[(4-bromophenyl)methyl]hexan-1-ol
CID 66059467
4-(2-hexyldecyl)aniline
CID 68751283
1-[2-(bromomethyl)octyl]-4-methylbenzene
CID 66042675
2-pentyloctane-1-thiol
CID 170312154
2-[(4-bromophenyl)methyl]-N-propan-2-ylhexan-1-amine
CID 63522974
2-[(4-bromophenyl)methyl]-N-(2-methoxyethyl)heptan-1-amine
CID 63503519
2-benzyltetradecylbenzene
CID 22920205

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]tridecane-1-thiol;hydrochloride?
The IUPAC name of 2-[(4-bromophenyl)methyl]tridecane-1-thiol;hydrochloride (CID 173007185) is 2-[(4-bromophenyl)methyl]tridecane-1-thiol;hydrochloride.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]tridecane-1-thiol;hydrochloride?
The canonical SMILES for 2-[(4-bromophenyl)methyl]tridecane-1-thiol;hydrochloride is CCCCCCCCCCCC(CS)Cc1ccc(Br)cc1.Cl.
What is the InChIKey of 2-[(4-bromophenyl)methyl]tridecane-1-thiol;hydrochloride?
The InChIKey is VEUYWNGGOCZTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33BrS.ClH/c1-2-3-4-5-6-7-8-9-10-11-19(17-22)16-18-12-14-20(21)15-13-18;/h12-15,19,22H,2-11,16-17H2,1H3;1H.
What are the key properties of 2-[(4-bromophenyl)methyl]tridecane-1-thiol;hydrochloride?
2-[(4-bromophenyl)methyl]tridecane-1-thiol;hydrochloride has a molecular weight of 421.92 g/mol, XLogP of 7.88, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]tridecane-1-thiol;hydrochloride is sourced from PubChem (CID 173007185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).