methane;3-methyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-5-one;3-methyl-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-one

C16H30N2O3S3 — CID 162181892

IUPACmethane;3-methyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-5-one;3-methyl-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-one
SMILESC.C.CC(C)C1C(=O)OC(=S)N1C.CC(C)C1C(=O)SC(=S)N1C
InChIInChI=1S/C7H11NO2S.C7H11NOS2.2CH4/c1-4(2)5-6(9)10-7(11)8(5)3;1-4(2)5-6(9)11-7(10)8(5)3;;/h2*4-5H,1-3H3;2*1H4
InChIKeyZPDFQGHDYIRWBY-UHFFFAOYSA-N
MW394.63 g/mol
LogP3.56
Rot. Bonds2

About methane;3-methyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-5-one;3-methyl-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-one

methane;3-methyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-5-one;3-methyl-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-one (PubChem CID 162181892) has the molecular formula C16H30N2O3S3 and a molecular weight of 394.63 g/mol. Its IUPAC name is methane;3-methyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-5-one;3-methyl-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-one.

Molecular Properties

Compound Namemethane;3-methyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-5-one;3-methyl-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-one
PubChem CID162181892
Molecular FormulaC16H30N2O3S3
Molecular Weight394.63 g/mol
Exact Mass394.14
IUPAC Namemethane;3-methyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-5-one;3-methyl-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-one
SMILESC.C.CC(C)C1C(=O)OC(=S)N1C.CC(C)C1C(=O)SC(=S)N1C
InChIInChI=1S/C7H11NO2S.C7H11NOS2.2CH4/c1-4(2)5-6(9)10-7(11)8(5)3;1-4(2)5-6(9)11-7(10)8(5)3;;/h2*4-5H,1-3H3;2*1H4
InChIKeyZPDFQGHDYIRWBY-UHFFFAOYSA-N
XLogP3.56
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.63
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methane;3-methyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-5-one;3-methyl-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-one with MolForge

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Related Compounds

3-methyl-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-one
CID 58735224
4,10,16-trimethyl-3,6,9,12,15,18-hexa(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
CID 3227
(3S,6R)-4-methyl-3,6-di(propan-2-yl)morpholine-2,5-dione
CID 45097321
3-ethyl-4,10,16-trimethyl-6,9,12,15,18-penta(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
CID 85364381
(3R,6R,9S,12R,15R,18R)-3-[(2S)-butan-2-yl]-4,10,16-trimethyl-6,9,12,15,18-penta(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
CID 124823368
(3S,6R,9S,12R,15S,18R)-3,9-dibenzyl-4,10,16-trimethyl-6,12,15,18-tetra(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
CID 54768788
(6E)-4-acetyl-6-(iodomethylidene)-3-propan-2-ylmorpholin-2-one
CID 177449612
(4S)-3-methyl-4-(2-methylpropyl)-1,3-oxazolidine-2,5-dione
CID 71441651
(3S,6S,9S,12S,15S,18S,21R,24S)-4,10,16,22-tetramethyl-3,9,15,21-tetrakis(2-methylpropyl)-6,12,18,24-tetra(propan-2-yl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
CID 162892970
(3S,6R,9S,12R,15S,18R)-3,9,15-tris[(2S)-butan-2-yl]-4,6,10,12,16,18-hexamethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
CID 101346562
6-[(4-methoxyphenyl)methyl]-4-methyl-3-propan-2-ylmorpholine-2,5-dione
CID 72766294
(4S)-3,4-dimethyl-1,3-oxazolidine-2,5-dione;(4R)-3,4-dimethyl-1,3-oxazolidine-2,5-dione
CID 161163194

Frequently Asked Questions

What is the IUPAC name of methane;3-methyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-5-one;3-methyl-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-one?
The IUPAC name of methane;3-methyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-5-one;3-methyl-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-one (CID 162181892) is methane;3-methyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-5-one;3-methyl-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-one.
What is the SMILES notation for methane;3-methyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-5-one;3-methyl-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-one?
The canonical SMILES for methane;3-methyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-5-one;3-methyl-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-one is C.C.CC(C)C1C(=O)OC(=S)N1C.CC(C)C1C(=O)SC(=S)N1C.
What is the InChIKey of methane;3-methyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-5-one;3-methyl-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-one?
The InChIKey is ZPDFQGHDYIRWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2S.C7H11NOS2.2CH4/c1-4(2)5-6(9)10-7(11)8(5)3;1-4(2)5-6(9)11-7(10)8(5)3;;/h2*4-5H,1-3H3;2*1H4.
What are the key properties of methane;3-methyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-5-one;3-methyl-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-one?
methane;3-methyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-5-one;3-methyl-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-one has a molecular weight of 394.63 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methane;3-methyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-5-one;3-methyl-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-one is sourced from PubChem (CID 162181892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).