(3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-cyclohexylcarbamodithioate

C28H27NO2S3 — CID 46177549

IUPAC(3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-cyclohexylcarbamodithioate
SMILESO=C(CC(SC(=S)NC1CCCCC1)c1ccccc1)c1ccc2c(c1)Sc1ccccc1O2
InChIInChI=1S/C28H27NO2S3/c30-22(20-15-16-24-27(17-20)33-25-14-8-7-13-23(25)31-24)18-26(19-9-3-1-4-10-19)34-28(32)29-21-11-5-2-6-12-21/h1,3-4,7-10,13-17,21,26H,2,5-6,11-12,18H2,(H,29,32)
InChIKeyUXYKQGDUDUUAMQ-UHFFFAOYSA-N
MW505.73 g/mol
LogP8.20
Rot. Bonds6

About (3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-cyclohexylcarbamodithioate

(3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-cyclohexylcarbamodithioate (PubChem CID 46177549) has the molecular formula C28H27NO2S3 and a molecular weight of 505.73 g/mol. Its IUPAC name is (3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-cyclohexylcarbamodithioate.

Molecular Properties

Compound Name(3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-cyclohexylcarbamodithioate
PubChem CID46177549
Molecular FormulaC28H27NO2S3
Molecular Weight505.73 g/mol
Exact Mass505.12
IUPAC Name(3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-cyclohexylcarbamodithioate
SMILESO=C(CC(SC(=S)NC1CCCCC1)c1ccccc1)c1ccc2c(c1)Sc1ccccc1O2
InChIInChI=1S/C28H27NO2S3/c30-22(20-15-16-24-27(17-20)33-25-14-8-7-13-23(25)31-24)18-26(19-9-3-1-4-10-19)34-28(32)29-21-11-5-2-6-12-21/h1,3-4,7-10,13-17,21,26H,2,5-6,11-12,18H2,(H,29,32)
InChIKeyUXYKQGDUDUUAMQ-UHFFFAOYSA-N
XLogP8.20
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.73
LogP ≤ 58.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(Dimethylamino)-1-[8-[5-(dimethylamino)pentanoyl]phenoxathiin-2-yl]pentan-1-one
CID 21559717
1-[8-[2-(Dimethylamino)-2-methylpropanoyl]phenoxathiin-2-yl]-2,2-dimethyl-3-(methylamino)propan-1-one
CID 130352605
1-(2,3-Dihydro-1,4-benzoxathiin-6-yl)-3-(4-phenyl-2,3-dihydropyrrol-1-yl)butan-1-one
CID 178137354
1-(2,3-Dihydro-1,4-benzoxathiin-6-yl)-3-(3-phenyl-2,5-dihydropyrrol-1-yl)butan-1-one
CID 178137411
[4-[2-[4-(4-Methoxyphenyl)butan-2-ylamino]acetyl]-2-methylsulfanylphenyl] benzoate
CID 6455300
(3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-propylcarbamodithioate
CID 46177548
(3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N,N-diethylcarbamodithioate
CID 46177629
(3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-(2,2-diethoxyethyl)carbamodithioate
CID 46177630
(3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-benzylcarbamodithioate
CID 46177631
(3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-phenylcarbamodithioate
CID 46177632
(3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-(4-methylphenyl)carbamodithioate
CID 46177633
[1-(4-chlorophenyl)-3-oxo-3-phenoxathiin-2-ylpropyl] N-propylcarbamodithioate
CID 46177634

Frequently Asked Questions

What is the IUPAC name of (3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-cyclohexylcarbamodithioate?
The IUPAC name of (3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-cyclohexylcarbamodithioate (CID 46177549) is (3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-cyclohexylcarbamodithioate.
What is the SMILES notation for (3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-cyclohexylcarbamodithioate?
The canonical SMILES for (3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-cyclohexylcarbamodithioate is O=C(CC(SC(=S)NC1CCCCC1)c1ccccc1)c1ccc2c(c1)Sc1ccccc1O2.
What is the InChIKey of (3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-cyclohexylcarbamodithioate?
The InChIKey is UXYKQGDUDUUAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO2S3/c30-22(20-15-16-24-27(17-20)33-25-14-8-7-13-23(25)31-24)18-26(19-9-3-1-4-10-19)34-28(32)29-21-11-5-2-6-12-21/h1,3-4,7-10,13-17,21,26H,2,5-6,11-12,18H2,(H,29,32).
What are the key properties of (3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-cyclohexylcarbamodithioate?
(3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-cyclohexylcarbamodithioate has a molecular weight of 505.73 g/mol, XLogP of 8.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-3-phenoxathiin-2-yl-1-phenylpropyl) N-cyclohexylcarbamodithioate is sourced from PubChem (CID 46177549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).