2-(4-bromopentyl)-1,3-dithiane

C9H17BrS2 — CID 15751235

IUPAC2-(4-bromopentyl)-1,3-dithiane
SMILESCC(Br)CCCC1SCCCS1
InChIInChI=1S/C9H17BrS2/c1-8(10)4-2-5-9-11-6-3-7-12-9/h8-9H,2-7H2,1H3
InChIKeyUMRYOHLYOHWHPR-UHFFFAOYSA-N
MW269.27 g/mol
LogP4.14
Rot. Bonds4

About 2-(4-bromopentyl)-1,3-dithiane

2-(4-bromopentyl)-1,3-dithiane (PubChem CID 15751235) has the molecular formula C9H17BrS2 and a molecular weight of 269.27 g/mol. Its IUPAC name is 2-(4-bromopentyl)-1,3-dithiane.

Molecular Properties

Compound Name2-(4-bromopentyl)-1,3-dithiane
PubChem CID15751235
Molecular FormulaC9H17BrS2
Molecular Weight269.27 g/mol
Exact Mass268.00
IUPAC Name2-(4-bromopentyl)-1,3-dithiane
SMILESCC(Br)CCCC1SCCCS1
InChIInChI=1S/C9H17BrS2/c1-8(10)4-2-5-9-11-6-3-7-12-9/h8-9H,2-7H2,1H3
InChIKeyUMRYOHLYOHWHPR-UHFFFAOYSA-N
XLogP4.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-Bromo-2,4,6-trimethyl-1,3-dithiane
CID 20706972
3-Bromo-2,2-bis(ethylsulfanyl)hexane
CID 57259139
4-Bromo-4-hexylsulfanylthiane
CID 68561605
2-(5-Bromopentyl)-1,3-dithiane
CID 11097578
2-Bromo-1-({2-[(2-bromohexyl)sulfanyl]ethyl}sulfanyl)hexane
CID 85864458
5-Bromo-1-ethylsulfanylhexane
CID 116100832
4-Bromo-1-ethylsulfanylhexane
CID 116100846
5-Bromo-2-methylthiane
CID 119030332
3-Bromo-2-methylthiane
CID 119030333

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromopentyl)-1,3-dithiane?
The IUPAC name of 2-(4-bromopentyl)-1,3-dithiane (CID 15751235) is 2-(4-bromopentyl)-1,3-dithiane.
What is the SMILES notation for 2-(4-bromopentyl)-1,3-dithiane?
The canonical SMILES for 2-(4-bromopentyl)-1,3-dithiane is CC(Br)CCCC1SCCCS1.
What is the InChIKey of 2-(4-bromopentyl)-1,3-dithiane?
The InChIKey is UMRYOHLYOHWHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrS2/c1-8(10)4-2-5-9-11-6-3-7-12-9/h8-9H,2-7H2,1H3.
What are the key properties of 2-(4-bromopentyl)-1,3-dithiane?
2-(4-bromopentyl)-1,3-dithiane has a molecular weight of 269.27 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromopentyl)-1,3-dithiane is sourced from PubChem (CID 15751235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).