2-[[2-(bromomethyl)-4-fluorophenyl]sulfanylmethyl]-2-butylhexan-1-ol

C18H28BrFOS — CID 134939033

IUPAC2-[[2-(bromomethyl)-4-fluorophenyl]sulfanylmethyl]-2-butylhexan-1-ol
SMILESCCCCC(CO)(CCCC)CSc1ccc(F)cc1CBr
InChIInChI=1S/C18H28BrFOS/c1-3-5-9-18(13-21,10-6-4-2)14-22-17-8-7-16(20)11-15(17)12-19/h7-8,11,21H,3-6,9-10,12-14H2,1-2H3
InChIKeyPRVUXKBQFWYLTI-UHFFFAOYSA-N
MW391.39 g/mol
LogP6.17
Rot. Bonds11

About 2-[[2-(bromomethyl)-4-fluorophenyl]sulfanylmethyl]-2-butylhexan-1-ol

2-[[2-(bromomethyl)-4-fluorophenyl]sulfanylmethyl]-2-butylhexan-1-ol (PubChem CID 134939033) has the molecular formula C18H28BrFOS and a molecular weight of 391.39 g/mol. Its IUPAC name is 2-[[2-(bromomethyl)-4-fluorophenyl]sulfanylmethyl]-2-butylhexan-1-ol.

Molecular Properties

Compound Name2-[[2-(bromomethyl)-4-fluorophenyl]sulfanylmethyl]-2-butylhexan-1-ol
PubChem CID134939033
Molecular FormulaC18H28BrFOS
Molecular Weight391.39 g/mol
Exact Mass390.10
IUPAC Name2-[[2-(bromomethyl)-4-fluorophenyl]sulfanylmethyl]-2-butylhexan-1-ol
SMILESCCCCC(CO)(CCCC)CSc1ccc(F)cc1CBr
InChIInChI=1S/C18H28BrFOS/c1-3-5-9-18(13-21,10-6-4-2)14-22-17-8-7-16(20)11-15(17)12-19/h7-8,11,21H,3-6,9-10,12-14H2,1-2H3
InChIKeyPRVUXKBQFWYLTI-UHFFFAOYSA-N
XLogP6.17
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.39
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(Bromomethyl)-4-fluorophenyl]sulfanylmethyl]-2-butylhexanal
CID 11326717
2-Butyl-2-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylmethyl]hexan-1-ol
CID 22325199
2-[[2-(Bromomethyl)-4-fluorophenyl]sulfonylmethyl]-2-butylhexan-1-ol
CID 53652551
2-Butyl-2-[[4-fluoro-2-[(3-methylphenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol
CID 60066172
2-Butyl-2-[[4-ethyl-2-[(4-fluorophenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol
CID 67627157
2-Butyl-2-[2-[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylethyl]hexan-1-ol
CID 67721423
3-(4-Fluoro-2-methylsulfanylphenyl)propan-1-ol
CID 143919696
2-(2-Ethyl-4-fluorophenyl)sulfanylethanol
CID 156120197
2-Butyl-2-(((4-fluorophenyl)thio)methyl)hexan-1-ol
CID 86346272
2-(2-Ethylsulfanylphenyl)-2-fluoroethanol
CID 105425480
2-Fluoro-2-(2-propan-2-ylsulfanylphenyl)ethanol
CID 105425481
3-(4-Fluoro-2-methylphenyl)sulfanylpropan-1-ol
CID 117033408

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(bromomethyl)-4-fluorophenyl]sulfanylmethyl]-2-butylhexan-1-ol?
The IUPAC name of 2-[[2-(bromomethyl)-4-fluorophenyl]sulfanylmethyl]-2-butylhexan-1-ol (CID 134939033) is 2-[[2-(bromomethyl)-4-fluorophenyl]sulfanylmethyl]-2-butylhexan-1-ol.
What is the SMILES notation for 2-[[2-(bromomethyl)-4-fluorophenyl]sulfanylmethyl]-2-butylhexan-1-ol?
The canonical SMILES for 2-[[2-(bromomethyl)-4-fluorophenyl]sulfanylmethyl]-2-butylhexan-1-ol is CCCCC(CO)(CCCC)CSc1ccc(F)cc1CBr.
What is the InChIKey of 2-[[2-(bromomethyl)-4-fluorophenyl]sulfanylmethyl]-2-butylhexan-1-ol?
The InChIKey is PRVUXKBQFWYLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BrFOS/c1-3-5-9-18(13-21,10-6-4-2)14-22-17-8-7-16(20)11-15(17)12-19/h7-8,11,21H,3-6,9-10,12-14H2,1-2H3.
What are the key properties of 2-[[2-(bromomethyl)-4-fluorophenyl]sulfanylmethyl]-2-butylhexan-1-ol?
2-[[2-(bromomethyl)-4-fluorophenyl]sulfanylmethyl]-2-butylhexan-1-ol has a molecular weight of 391.39 g/mol, XLogP of 6.17, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(bromomethyl)-4-fluorophenyl]sulfanylmethyl]-2-butylhexan-1-ol is sourced from PubChem (CID 134939033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).