2-bromothiane

C5H9BrS — CID 23349500

IUPAC2-bromothiane
SMILESBrC1CCCCS1
InChIInChI=1S/C5H9BrS/c6-5-3-1-2-4-7-5/h5H,1-4H2
InChIKeyNHOLQDOCBBCDPD-UHFFFAOYSA-N
MW181.10 g/mol
LogP2.62
Rot. Bonds

About 2-bromothiane

2-bromothiane (PubChem CID 23349500) has the molecular formula C5H9BrS and a molecular weight of 181.10 g/mol. Its IUPAC name is 2-bromothiane.

Molecular Properties

Compound Name2-bromothiane
PubChem CID23349500
Molecular FormulaC5H9BrS
Molecular Weight181.10 g/mol
Exact Mass179.96
IUPAC Name2-bromothiane
SMILESBrC1CCCCS1
InChIInChI=1S/C5H9BrS/c6-5-3-1-2-4-7-5/h5H,1-4H2
InChIKeyNHOLQDOCBBCDPD-UHFFFAOYSA-N
XLogP2.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.10
LogP ≤ 52.62
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

4-Bromothiane
CID 13997584
1-Bromo-5-(ethylsulfanyl)pentane
CID 13839966
3-Bromotetrahydro-2H-thiopyran
CID 13326885
3-(Bromomethyl)thiane
CID 19807724
2-(Bromomethyl)thiolane
CID 64146839
3,5-Bis(bromomethyl)-1,4-thiaselenane
CID 71383031
1-Bromopentyl ethyl thioether
CID 129724279
2,3,5,6-Tetrabromotetrahydrothiopyran
CID 129782969
4-Bromo-2-(bromomethyl)thiane
CID 134880879
Nlnrsbzkoidsbg-uhfffaoysa-
CID 44631571
2-(Bromomethyl)-1,4-dithiane
CID 20706937
5-Bromo-2,4,6-trimethyl-1,3-dithiane
CID 20706972

Frequently Asked Questions

What is the IUPAC name of 2-bromothiane?
The IUPAC name of 2-bromothiane (CID 23349500) is 2-bromothiane.
What is the SMILES notation for 2-bromothiane?
The canonical SMILES for 2-bromothiane is BrC1CCCCS1.
What is the InChIKey of 2-bromothiane?
The InChIKey is NHOLQDOCBBCDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9BrS/c6-5-3-1-2-4-7-5/h5H,1-4H2.
What are the key properties of 2-bromothiane?
2-bromothiane has a molecular weight of 181.10 g/mol, XLogP of 2.62, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromothiane is sourced from PubChem (CID 23349500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).