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

C9H17BrS2 — CID 11097578

IUPAC2-(5-bromopentyl)-1,3-dithiane
SMILESBrCCCCCC1SCCCS1
InChIInChI=1S/C9H17BrS2/c10-6-3-1-2-5-9-11-7-4-8-12-9/h9H,1-8H2
InChIKeyKBWJEIFLYVBHCR-UHFFFAOYSA-N
MW269.27 g/mol
LogP4.14
Rot. Bonds5

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

2-(5-bromopentyl)-1,3-dithiane (PubChem CID 11097578) has the molecular formula C9H17BrS2 and a molecular weight of 269.27 g/mol. Its IUPAC name is 2-(5-bromopentyl)-1,3-dithiane.

Molecular Properties

Compound Name2-(5-bromopentyl)-1,3-dithiane
PubChem CID11097578
Molecular FormulaC9H17BrS2
Molecular Weight269.27 g/mol
Exact Mass268.00
IUPAC Name2-(5-bromopentyl)-1,3-dithiane
SMILESBrCCCCCC1SCCCS1
InChIInChI=1S/C9H17BrS2/c10-6-3-1-2-5-9-11-7-4-8-12-9/h9H,1-8H2
InChIKeyKBWJEIFLYVBHCR-UHFFFAOYSA-N
XLogP4.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-Bromo-2,2-bis(ethylsulfanyl)hexane
CID 57259139
4-Bromo-4-hexylsulfanylthiane
CID 68561605
2-(Bromomethyl)thiane
CID 79006804
2-(2-Bromoethyl)-1,3-dithiane
CID 11172194
5-Bromopentylsulfanylcyclohexane
CID 13839969
2-(4-Bromopentyl)-1,3-dithiane
CID 15751235
3-Bromopropylsulfanylcyclohexane
CID 60872495
4-Bromobutylsulfanylcyclohexane
CID 60872496

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromopentyl)-1,3-dithiane?
The IUPAC name of 2-(5-bromopentyl)-1,3-dithiane (CID 11097578) is 2-(5-bromopentyl)-1,3-dithiane.
What is the SMILES notation for 2-(5-bromopentyl)-1,3-dithiane?
The canonical SMILES for 2-(5-bromopentyl)-1,3-dithiane is BrCCCCCC1SCCCS1.
What is the InChIKey of 2-(5-bromopentyl)-1,3-dithiane?
The InChIKey is KBWJEIFLYVBHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrS2/c10-6-3-1-2-5-9-11-7-4-8-12-9/h9H,1-8H2.
What are the key properties of 2-(5-bromopentyl)-1,3-dithiane?
2-(5-bromopentyl)-1,3-dithiane has a molecular weight of 269.27 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromopentyl)-1,3-dithiane is sourced from PubChem (CID 11097578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).