2-[(2S)-1-bromopropan-2-yl]-1,3-dithiane

C7H13BrS2 — CID 11207207

IUPAC2-[(2S)-1-bromopropan-2-yl]-1,3-dithiane
SMILESC[C@H](CBr)C1SCCCS1
InChIInChI=1S/C7H13BrS2/c1-6(5-8)7-9-3-2-4-10-7/h6-7H,2-5H2,1H3/t6-/m1/s1
InChIKeyVCDGVIHVNPCRBB-ZCFIWIBFSA-N
MW241.22 g/mol
LogP3.21
Rot. Bonds2

About 2-[(2S)-1-bromopropan-2-yl]-1,3-dithiane

2-[(2S)-1-bromopropan-2-yl]-1,3-dithiane (PubChem CID 11207207) has the molecular formula C7H13BrS2 and a molecular weight of 241.22 g/mol. Its IUPAC name is 2-[(2S)-1-bromopropan-2-yl]-1,3-dithiane.

Molecular Properties

Compound Name2-[(2S)-1-bromopropan-2-yl]-1,3-dithiane
PubChem CID11207207
Molecular FormulaC7H13BrS2
Molecular Weight241.22 g/mol
Exact Mass239.96
IUPAC Name2-[(2S)-1-bromopropan-2-yl]-1,3-dithiane
SMILESC[C@H](CBr)C1SCCCS1
InChIInChI=1S/C7H13BrS2/c1-6(5-8)7-9-3-2-4-10-7/h6-7H,2-5H2,1H3/t6-/m1/s1
InChIKeyVCDGVIHVNPCRBB-ZCFIWIBFSA-N
XLogP3.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.22
LogP ≤ 53.21
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

2-Bromo-2-methyl-1,3-dithiane
CID 14112419
4-Bromo-3-methyl-1,1-bis(methylsulfanyl)butane
CID 19979160
2-(Bromomethyl)-1,4-dithiane
CID 20706937
5-Bromo-2,4,6-trimethyl-1,3-dithiane
CID 20706972
2-(Bromomethyl)-1,3-dithiane
CID 23389787
2,5-Bis(bromomethyl)-2,5-dimethyl-1,4-dithiane
CID 139888095
2,2-Bis(bromomethyl)-1,4-dithiane
CID 157897772
2-(Bromomethyl)-1,3-dithiane;methane
CID 161214262
2-(Bromomethyl)-1,3-dithiane;methane
CID 161816307
2-(2-Bromoethyl)-1,3-dithiane
CID 11172194
5-(Bromomethyl)-2-tert-butyl-1,3-dithiane
CID 15130491
1-(3-Bromopropylsulfanyl)-2-methylpropane
CID 43445829

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-bromopropan-2-yl]-1,3-dithiane?
The IUPAC name of 2-[(2S)-1-bromopropan-2-yl]-1,3-dithiane (CID 11207207) is 2-[(2S)-1-bromopropan-2-yl]-1,3-dithiane.
What is the SMILES notation for 2-[(2S)-1-bromopropan-2-yl]-1,3-dithiane?
The canonical SMILES for 2-[(2S)-1-bromopropan-2-yl]-1,3-dithiane is C[C@H](CBr)C1SCCCS1.
What is the InChIKey of 2-[(2S)-1-bromopropan-2-yl]-1,3-dithiane?
The InChIKey is VCDGVIHVNPCRBB-ZCFIWIBFSA-N. The full InChI is InChI=1S/C7H13BrS2/c1-6(5-8)7-9-3-2-4-10-7/h6-7H,2-5H2,1H3/t6-/m1/s1.
What are the key properties of 2-[(2S)-1-bromopropan-2-yl]-1,3-dithiane?
2-[(2S)-1-bromopropan-2-yl]-1,3-dithiane has a molecular weight of 241.22 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-bromopropan-2-yl]-1,3-dithiane is sourced from PubChem (CID 11207207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).