2-bromothiepane

C6H11BrS — CID 146665829

IUPAC2-bromothiepane
SMILESBrC1CCCCCS1
InChIInChI=1S/C6H11BrS/c7-6-4-2-1-3-5-8-6/h6H,1-5H2
InChIKeyZDDNOQSMPJKUBH-UHFFFAOYSA-N
MW195.12 g/mol
LogP3.01
Rot. Bonds

About 2-bromothiepane

2-bromothiepane (PubChem CID 146665829) has the molecular formula C6H11BrS and a molecular weight of 195.12 g/mol. Its IUPAC name is 2-bromothiepane.

Molecular Properties

Compound Name2-bromothiepane
PubChem CID146665829
Molecular FormulaC6H11BrS
Molecular Weight195.12 g/mol
Exact Mass193.98
IUPAC Name2-bromothiepane
SMILESBrC1CCCCCS1
InChIInChI=1S/C6H11BrS/c7-6-4-2-1-3-5-8-6/h6H,1-5H2
InChIKeyZDDNOQSMPJKUBH-UHFFFAOYSA-N
XLogP3.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.12
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-Bromo-5-(ethylsulfanyl)pentane
CID 13839966
1-Bromo-6-(methylsulfanyl)hexane
CID 14312893
1-Bromopentyl ethyl thioether
CID 129724279
2-(Bromomethyl)thiane
CID 79006804
2-(2-Bromoethyl)thiolane
CID 165789794

Frequently Asked Questions

What is the IUPAC name of 2-bromothiepane?
The IUPAC name of 2-bromothiepane (CID 146665829) is 2-bromothiepane.
What is the SMILES notation for 2-bromothiepane?
The canonical SMILES for 2-bromothiepane is BrC1CCCCCS1.
What is the InChIKey of 2-bromothiepane?
The InChIKey is ZDDNOQSMPJKUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BrS/c7-6-4-2-1-3-5-8-6/h6H,1-5H2.
What are the key properties of 2-bromothiepane?
2-bromothiepane has a molecular weight of 195.12 g/mol, XLogP of 3.01, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromothiepane is sourced from PubChem (CID 146665829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).