2-(5-bromopentyl)-2-phenyl-1,3-dithiane

C15H21BrS2 — CID 10315549

IUPAC2-(5-bromopentyl)-2-phenyl-1,3-dithiane
SMILESBrCCCCCC1(c2ccccc2)SCCCS1
InChIInChI=1S/C15H21BrS2/c16-11-6-2-5-10-15(17-12-7-13-18-15)14-8-3-1-4-9-14/h1,3-4,8-9H,2,5-7,10-13H2
InChIKeyFRUWMDXRAVWOMQ-UHFFFAOYSA-N
MW345.37 g/mol
LogP5.66
Rot. Bonds6

About 2-(5-bromopentyl)-2-phenyl-1,3-dithiane

2-(5-bromopentyl)-2-phenyl-1,3-dithiane (PubChem CID 10315549) has the molecular formula C15H21BrS2 and a molecular weight of 345.37 g/mol. Its IUPAC name is 2-(5-bromopentyl)-2-phenyl-1,3-dithiane.

Molecular Properties

Compound Name2-(5-bromopentyl)-2-phenyl-1,3-dithiane
PubChem CID10315549
Molecular FormulaC15H21BrS2
Molecular Weight345.37 g/mol
Exact Mass344.03
IUPAC Name2-(5-bromopentyl)-2-phenyl-1,3-dithiane
SMILESBrCCCCCC1(c2ccccc2)SCCCS1
InChIInChI=1S/C15H21BrS2/c16-11-6-2-5-10-15(17-12-7-13-18-15)14-8-3-1-4-9-14/h1,3-4,8-9H,2,5-7,10-13H2
InChIKeyFRUWMDXRAVWOMQ-UHFFFAOYSA-N
XLogP5.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.37
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

3-(2-phenyl-1,3-dithiolan-2-yl)propanoic acid
CID 54309792
2-(4-bromophenyl)-2-heptyl-1,3-dithiolane
CID 11187498
4-(2-phenyl-1,3-dithian-2-yl)benzoic acid
CID 19599883
(2S,5R)-1-methyl-2,5-bis[(2-phenyl-1,3-dithiolan-2-yl)methyl]pyrrolidine
CID 66559654
N-(5-bromopentyl)-N-methyl-1-phenylcyclopropane-1-carboxamide
CID 107206168
8-bromooctyl(triphenyl)phosphanium
CID 11991463
5-bromopentyl(triphenyl)phosphanium
CID 53436148
(1-fluorocyclopentyl)benzene
CID 67593041
bromo-(10-bromodecyl)-dimethyl-phenyl-λ5-phosphane
CID 142518223
(4-phenylpiperidin-4-yl) 7-bromoheptanoate
CID 167314725
N-(5-bromopentyl)aniline
CID 20759134
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(3-methoxyphenyl)-1,3-dithian-2-yl]-N-methylpropan-1-amine
CID 22758419

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromopentyl)-2-phenyl-1,3-dithiane?
The IUPAC name of 2-(5-bromopentyl)-2-phenyl-1,3-dithiane (CID 10315549) is 2-(5-bromopentyl)-2-phenyl-1,3-dithiane.
What is the SMILES notation for 2-(5-bromopentyl)-2-phenyl-1,3-dithiane?
The canonical SMILES for 2-(5-bromopentyl)-2-phenyl-1,3-dithiane is BrCCCCCC1(c2ccccc2)SCCCS1.
What is the InChIKey of 2-(5-bromopentyl)-2-phenyl-1,3-dithiane?
The InChIKey is FRUWMDXRAVWOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrS2/c16-11-6-2-5-10-15(17-12-7-13-18-15)14-8-3-1-4-9-14/h1,3-4,8-9H,2,5-7,10-13H2.
What are the key properties of 2-(5-bromopentyl)-2-phenyl-1,3-dithiane?
2-(5-bromopentyl)-2-phenyl-1,3-dithiane has a molecular weight of 345.37 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromopentyl)-2-phenyl-1,3-dithiane is sourced from PubChem (CID 10315549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).