3-iodo-4-(2-methylpropyl)-1,3-oxazolidine-2-thione

C7H12INOS — CID 163705826

IUPAC3-iodo-4-(2-methylpropyl)-1,3-oxazolidine-2-thione
SMILESCC(C)CC1COC(=S)N1I
InChIInChI=1S/C7H12INOS/c1-5(2)3-6-4-10-7(11)9(6)8/h5-6H,3-4H2,1-2H3
InChIKeyKEZOBMXJTFPDDO-UHFFFAOYSA-N
MW285.15 g/mol
LogP2.37
Rot. Bonds2

About 3-iodo-4-(2-methylpropyl)-1,3-oxazolidine-2-thione

3-iodo-4-(2-methylpropyl)-1,3-oxazolidine-2-thione (PubChem CID 163705826) has the molecular formula C7H12INOS and a molecular weight of 285.15 g/mol. Its IUPAC name is 3-iodo-4-(2-methylpropyl)-1,3-oxazolidine-2-thione.

Molecular Properties

Compound Name3-iodo-4-(2-methylpropyl)-1,3-oxazolidine-2-thione
PubChem CID163705826
Molecular FormulaC7H12INOS
Molecular Weight285.15 g/mol
Exact Mass284.97
IUPAC Name3-iodo-4-(2-methylpropyl)-1,3-oxazolidine-2-thione
SMILESCC(C)CC1COC(=S)N1I
InChIInChI=1S/C7H12INOS/c1-5(2)3-6-4-10-7(11)9(6)8/h5-6H,3-4H2,1-2H3
InChIKeyKEZOBMXJTFPDDO-UHFFFAOYSA-N
XLogP2.37
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.15
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(4-iodophenyl)-4-(2-methylpropyl)-1,3-oxazolidin-2-one
CID 86025189
(4S)-3-(2-bromopropanoyl)-4-(2-methylpropyl)-1,3-oxazolidin-2-one
CID 139669339
(4S)-3-(2-chloropropanoyl)-4-(2-methylpropyl)-1,3-oxazolidin-2-one
CID 139669354
1-[(3S)-6-methyl-3-(2-methylpropyl)-2,3-dihydro-1,4-oxazin-4-yl]ethanone
CID 135068041
(4S)-3-(2-chloropyrimidin-4-yl)-4-(2-methylpropyl)-1,3-oxazolidin-2-one
CID 89489980
(4S)-3-methyl-4-(2-methylpropyl)oxathiazolidine 2-oxide
CID 24808445
3-(2-methylpropyl)oxetan-2-one
CID 23090013
3-(2-methylpropyl)-4-propan-2-ylmorpholine
CID 58279606
(4R)-3-methylsulfanyl-4-propan-2-yl-1,3-oxazolidine-2-thione
CID 146326479
1,5-bis(2-methylpropyl)pyrrolidin-2-one
CID 139951379
(4S)-3,4-dimethyl-1,3-oxazolidine-2-thione
CID 93499658
1,2,2-trimethyl-5-(2-methylpropyl)pyrrolidine
CID 170635833

Frequently Asked Questions

What is the IUPAC name of 3-iodo-4-(2-methylpropyl)-1,3-oxazolidine-2-thione?
The IUPAC name of 3-iodo-4-(2-methylpropyl)-1,3-oxazolidine-2-thione (CID 163705826) is 3-iodo-4-(2-methylpropyl)-1,3-oxazolidine-2-thione.
What is the SMILES notation for 3-iodo-4-(2-methylpropyl)-1,3-oxazolidine-2-thione?
The canonical SMILES for 3-iodo-4-(2-methylpropyl)-1,3-oxazolidine-2-thione is CC(C)CC1COC(=S)N1I.
What is the InChIKey of 3-iodo-4-(2-methylpropyl)-1,3-oxazolidine-2-thione?
The InChIKey is KEZOBMXJTFPDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12INOS/c1-5(2)3-6-4-10-7(11)9(6)8/h5-6H,3-4H2,1-2H3.
What are the key properties of 3-iodo-4-(2-methylpropyl)-1,3-oxazolidine-2-thione?
3-iodo-4-(2-methylpropyl)-1,3-oxazolidine-2-thione has a molecular weight of 285.15 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4-(2-methylpropyl)-1,3-oxazolidine-2-thione is sourced from PubChem (CID 163705826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).