(4'S,6S)-6'-chloro-7'-hydroxy-4,4-dimethyl-4'-thiophen-2-ylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione

C18H19ClN2O2S2 — CID 983799

IUPAC(4'S,6S)-6'-chloro-7'-hydroxy-4,4-dimethyl-4'-thiophen-2-ylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione
SMILESCC1(C)C[C@@]2(C[C@H](c3cccs3)c3cc(Cl)c(O)cc3O2)NC(=S)N1
InChIInChI=1S/C18H19ClN2O2S2/c1-17(2)9-18(21-16(24)20-17)8-11(15-4-3-5-25-15)10-6-12(19)13(22)7-14(10)23-18/h3-7,11,22H,8-9H2,1-2H3,(H2,20,21,24)/t11-,18-/m0/s1
InChIKeyKTLBDBUVOUICSC-VOJFVSQTSA-N
MW394.95 g/mol
LogP4.36
Rot. Bonds1

About (4'S,6S)-6'-chloro-7'-hydroxy-4,4-dimethyl-4'-thiophen-2-ylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione

(4'S,6S)-6'-chloro-7'-hydroxy-4,4-dimethyl-4'-thiophen-2-ylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione (PubChem CID 983799) has the molecular formula C18H19ClN2O2S2 and a molecular weight of 394.95 g/mol. Its IUPAC name is (4'S,6S)-6'-chloro-7'-hydroxy-4,4-dimethyl-4'-thiophen-2-ylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione.

Molecular Properties

Compound Name(4'S,6S)-6'-chloro-7'-hydroxy-4,4-dimethyl-4'-thiophen-2-ylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione
PubChem CID983799
Molecular FormulaC18H19ClN2O2S2
Molecular Weight394.95 g/mol
Exact Mass394.06
IUPAC Name(4'S,6S)-6'-chloro-7'-hydroxy-4,4-dimethyl-4'-thiophen-2-ylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione
SMILESCC1(C)C[C@@]2(C[C@H](c3cccs3)c3cc(Cl)c(O)cc3O2)NC(=S)N1
InChIInChI=1S/C18H19ClN2O2S2/c1-17(2)9-18(21-16(24)20-17)8-11(15-4-3-5-25-15)10-6-12(19)13(22)7-14(10)23-18/h3-7,11,22H,8-9H2,1-2H3,(H2,20,21,24)/t11-,18-/m0/s1
InChIKeyKTLBDBUVOUICSC-VOJFVSQTSA-N
XLogP4.36
TPSA53.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.95
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(4'R,6S)-4,4,8'-trimethyl-2-sulfanylidene-4'-thiophen-2-ylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-7'-yl] acetate
CID 1134507
[6'-chloro-4'-(2-chlorophenyl)-4,4-dimethyl-2-sulfanylidenespiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-7'-yl] cyclopropanecarboxylate
CID 3218985
(4'S,6S)-7'-hydroxy-4,4,5'-trimethyl-4'-(3-methylphenyl)spiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione
CID 1139267
(4'S,6R)-7'-hydroxy-4,4,5'-trimethyl-4'-(3-methylphenyl)spiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione
CID 1139264
(4'S,6R)-4'-(2-chlorophenyl)-7'-hydroxy-4,4-dimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-one
CID 1142235
6'-chloro-6,6-dimethyl-2-methylsulfanyl-4'-phenylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol
CID 3252751
7'-hydroxy-4,4,5'-trimethyl-4'-(2-methylphenyl)spiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-one
CID 23857787
[(4'R,6R)-8'-acetyloxy-4,4-dimethyl-4'-phenyl-2-sulfanylidenespiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-7'-yl] acetate
CID 28838431
(4R,4'S)-4'-(2-chlorophenyl)-6,6-dimethyl-2-methylsulfanylspiro[1,5-dihydropyrimidine-4,2'-3,4-dihydrochromene]-7'-ol
CID 7119980
7-hydroxy-4-thiophen-2-yl-3,4-dihydrochromen-2-one
CID 20570530
N-(2-chlorophenyl)-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2874046
2-(2-hydroxyphenyl)-2,3,3-trimethyl-4H-chromene-4,7-diol
CID 154140524

Frequently Asked Questions

What is the IUPAC name of (4'S,6S)-6'-chloro-7'-hydroxy-4,4-dimethyl-4'-thiophen-2-ylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione?
The IUPAC name of (4'S,6S)-6'-chloro-7'-hydroxy-4,4-dimethyl-4'-thiophen-2-ylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione (CID 983799) is (4'S,6S)-6'-chloro-7'-hydroxy-4,4-dimethyl-4'-thiophen-2-ylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione.
What is the SMILES notation for (4'S,6S)-6'-chloro-7'-hydroxy-4,4-dimethyl-4'-thiophen-2-ylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione?
The canonical SMILES for (4'S,6S)-6'-chloro-7'-hydroxy-4,4-dimethyl-4'-thiophen-2-ylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione is CC1(C)C[C@@]2(C[C@H](c3cccs3)c3cc(Cl)c(O)cc3O2)NC(=S)N1.
What is the InChIKey of (4'S,6S)-6'-chloro-7'-hydroxy-4,4-dimethyl-4'-thiophen-2-ylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione?
The InChIKey is KTLBDBUVOUICSC-VOJFVSQTSA-N. The full InChI is InChI=1S/C18H19ClN2O2S2/c1-17(2)9-18(21-16(24)20-17)8-11(15-4-3-5-25-15)10-6-12(19)13(22)7-14(10)23-18/h3-7,11,22H,8-9H2,1-2H3,(H2,20,21,24)/t11-,18-/m0/s1.
What are the key properties of (4'S,6S)-6'-chloro-7'-hydroxy-4,4-dimethyl-4'-thiophen-2-ylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione?
(4'S,6S)-6'-chloro-7'-hydroxy-4,4-dimethyl-4'-thiophen-2-ylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione has a molecular weight of 394.95 g/mol, XLogP of 4.36, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4'S,6S)-6'-chloro-7'-hydroxy-4,4-dimethyl-4'-thiophen-2-ylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione is sourced from PubChem (CID 983799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).