2-bromothiolane

C4H7BrS — CID 21117092

IUPAC2-bromothiolane
SMILESBrC1CCCS1
InChIInChI=1S/C4H7BrS/c5-4-2-1-3-6-4/h4H,1-3H2
InChIKeyNRZXXQSKOYUDDP-UHFFFAOYSA-N
MW167.07 g/mol
LogP2.23
Rot. Bonds

About 2-bromothiolane

2-bromothiolane (PubChem CID 21117092) has the molecular formula C4H7BrS and a molecular weight of 167.07 g/mol. Its IUPAC name is 2-bromothiolane.

Molecular Properties

Compound Name2-bromothiolane
PubChem CID21117092
Molecular FormulaC4H7BrS
Molecular Weight167.07 g/mol
Exact Mass165.95
IUPAC Name2-bromothiolane
SMILESBrC1CCCS1
InChIInChI=1S/C4H7BrS/c5-4-2-1-3-6-4/h4H,1-3H2
InChIKeyNRZXXQSKOYUDDP-UHFFFAOYSA-N
XLogP2.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.07
LogP ≤ 52.23
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

3-(Bromomethyl)thiolane
CID 57950193
2-(2-Bromoethyl)-1,3-dithiolane
CID 12080995
3-Bromothiolane
CID 14254246
3,4-Dibromotetrahydrothiophene
CID 21815976
2,3-Dibromotetrahydrothiophene
CID 21938875
2,5-Bis(bromomethyl)thiolane
CID 86249029
2-(Bromomethyl)thiolane
CID 64146839
2-Bromotetrahydrothiophene-gold
CID 85808834
(3S)-3-bromothiolane
CID 10241163
2-(2-Bromoethyl)-4-methyl-1,3-dithiolane
CID 12080998
(3S,4S)-3,4-dibromothiolane
CID 57152374
2,5-Dibromothiolane
CID 57554595

Frequently Asked Questions

What is the IUPAC name of 2-bromothiolane?
The IUPAC name of 2-bromothiolane (CID 21117092) is 2-bromothiolane.
What is the SMILES notation for 2-bromothiolane?
The canonical SMILES for 2-bromothiolane is BrC1CCCS1.
What is the InChIKey of 2-bromothiolane?
The InChIKey is NRZXXQSKOYUDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7BrS/c5-4-2-1-3-6-4/h4H,1-3H2.
What are the key properties of 2-bromothiolane?
2-bromothiolane has a molecular weight of 167.07 g/mol, XLogP of 2.23, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromothiolane is sourced from PubChem (CID 21117092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).