(4S)-3-[(Z)-1-hydroxyprop-1-enyl]-4-propan-2-yl-1,3-thiazolidine-2-thione

C9H15NOS2 — CID 11858486

IUPAC(4S)-3-[(Z)-1-hydroxyprop-1-enyl]-4-propan-2-yl-1,3-thiazolidine-2-thione
SMILESC/C=C(\O)N1C(=S)SC[C@@H]1C(C)C
InChIInChI=1S/C9H15NOS2/c1-4-8(11)10-7(6(2)3)5-13-9(10)12/h4,6-7,11H,5H2,1-3H3/b8-4-/t7-/m1/s1
InChIKeyWCOUKHOSFPNWTE-UDGZVJEDSA-N
MW217.36 g/mol
LogP2.76
Rot. Bonds2

About (4S)-3-[(Z)-1-hydroxyprop-1-enyl]-4-propan-2-yl-1,3-thiazolidine-2-thione

(4S)-3-[(Z)-1-hydroxyprop-1-enyl]-4-propan-2-yl-1,3-thiazolidine-2-thione (PubChem CID 11858486) has the molecular formula C9H15NOS2 and a molecular weight of 217.36 g/mol. Its IUPAC name is (4S)-3-[(Z)-1-hydroxyprop-1-enyl]-4-propan-2-yl-1,3-thiazolidine-2-thione.

Molecular Properties

Compound Name(4S)-3-[(Z)-1-hydroxyprop-1-enyl]-4-propan-2-yl-1,3-thiazolidine-2-thione
PubChem CID11858486
Molecular FormulaC9H15NOS2
Molecular Weight217.36 g/mol
Exact Mass217.06
IUPAC Name(4S)-3-[(Z)-1-hydroxyprop-1-enyl]-4-propan-2-yl-1,3-thiazolidine-2-thione
SMILESC/C=C(\O)N1C(=S)SC[C@@H]1C(C)C
InChIInChI=1S/C9H15NOS2/c1-4-8(11)10-7(6(2)3)5-13-9(10)12/h4,6-7,11H,5H2,1-3H3/b8-4-/t7-/m1/s1
InChIKeyWCOUKHOSFPNWTE-UDGZVJEDSA-N
XLogP2.76
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.36
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(4R)-3,4-di(propan-2-yl)-1,3-thiazolidine-2-thione
CID 129105778
(3R)-3-hydroxy-4,4-dimethyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentan-1-one
CID 11231577
(3S)-3-hydroxy-4,4-diphenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one
CID 101350733
naphthalen-1-yl-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]methanone
CID 131845972
(3R)-3-hydroxy-4-phenylmethoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one
CID 11089520
(E,3R)-3-hydroxy-6-methyl-8-phenyl-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]oct-6-en-1-one
CID 11675531
(3R)-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-triethylsilyloxyoct-7-en-1-one
CID 58712847
(3R)-3-[2-oxo-2-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one
CID 14447843
[(2S,6R)-6-[(2S)-1-oxo-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-2-yl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 101224546
(E,3S)-7-chloro-3-hydroxy-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hept-4-en-2-one
CID 118542640
(2R)-2-[(S)-(4-methoxyanilino)-phenylmethyl]-3-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]butan-1-one
CID 101201395
(E)-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]but-2-en-1-one
CID 15891661

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(Z)-1-hydroxyprop-1-enyl]-4-propan-2-yl-1,3-thiazolidine-2-thione?
The IUPAC name of (4S)-3-[(Z)-1-hydroxyprop-1-enyl]-4-propan-2-yl-1,3-thiazolidine-2-thione (CID 11858486) is (4S)-3-[(Z)-1-hydroxyprop-1-enyl]-4-propan-2-yl-1,3-thiazolidine-2-thione.
What is the SMILES notation for (4S)-3-[(Z)-1-hydroxyprop-1-enyl]-4-propan-2-yl-1,3-thiazolidine-2-thione?
The canonical SMILES for (4S)-3-[(Z)-1-hydroxyprop-1-enyl]-4-propan-2-yl-1,3-thiazolidine-2-thione is C/C=C(\O)N1C(=S)SC[C@@H]1C(C)C.
What is the InChIKey of (4S)-3-[(Z)-1-hydroxyprop-1-enyl]-4-propan-2-yl-1,3-thiazolidine-2-thione?
The InChIKey is WCOUKHOSFPNWTE-UDGZVJEDSA-N. The full InChI is InChI=1S/C9H15NOS2/c1-4-8(11)10-7(6(2)3)5-13-9(10)12/h4,6-7,11H,5H2,1-3H3/b8-4-/t7-/m1/s1.
What are the key properties of (4S)-3-[(Z)-1-hydroxyprop-1-enyl]-4-propan-2-yl-1,3-thiazolidine-2-thione?
(4S)-3-[(Z)-1-hydroxyprop-1-enyl]-4-propan-2-yl-1,3-thiazolidine-2-thione has a molecular weight of 217.36 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(Z)-1-hydroxyprop-1-enyl]-4-propan-2-yl-1,3-thiazolidine-2-thione is sourced from PubChem (CID 11858486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).