ethyl N-(2-chloro-9H-thioxanthen-9-yl)carbamate

C16H14ClNO2S — CID 2921453

IUPACethyl N-(2-chloro-9H-thioxanthen-9-yl)carbamate
SMILESCCOC(=O)NC1c2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C16H14ClNO2S/c1-2-20-16(19)18-15-11-5-3-4-6-13(11)21-14-8-7-10(17)9-12(14)15/h3-9,15H,2H2,1H3,(H,18,19)
InChIKeyZGAXFUMSSJKMSP-UHFFFAOYSA-N
MW319.81 g/mol
LogP4.64
Rot. Bonds2

About ethyl N-(2-chloro-9H-thioxanthen-9-yl)carbamate

ethyl N-(2-chloro-9H-thioxanthen-9-yl)carbamate (PubChem CID 2921453) has the molecular formula C16H14ClNO2S and a molecular weight of 319.81 g/mol. Its IUPAC name is ethyl N-(2-chloro-9H-thioxanthen-9-yl)carbamate.

Molecular Properties

Compound Nameethyl N-(2-chloro-9H-thioxanthen-9-yl)carbamate
PubChem CID2921453
Molecular FormulaC16H14ClNO2S
Molecular Weight319.81 g/mol
Exact Mass319.04
IUPAC Nameethyl N-(2-chloro-9H-thioxanthen-9-yl)carbamate
SMILESCCOC(=O)NC1c2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C16H14ClNO2S/c1-2-20-16(19)18-15-11-5-3-4-6-13(11)21-14-8-7-10(17)9-12(14)15/h3-9,15H,2H2,1H3,(H,18,19)
InChIKeyZGAXFUMSSJKMSP-UHFFFAOYSA-N
XLogP4.64
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Carbamic acid, (8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-, ethyl ester
CID 3052648
Carbamic acid, (8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-, 2-ethoxyethyl ester
CID 3052649
Carbamic acid, (8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-, octyl ester
CID 3052657
Formamide, N-(2-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-
CID 3055981
Tert-butyl 4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carboxylate
CID 155531343
Carbamic acid, 9H-thioxanthen-9-yl-, 2,2,2-trifluoroethyl ester
CID 165351632
Ethyl 4-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine-1-carboxylate
CID 12232378
1-Carbethoxy-4-(2-chloro-8-fluoro-10,11-dihydro-dibenzo[b,f]thiepin-10-yl)-piperazine
CID 21416190
N-[(6S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]formamide
CID 818034
N-[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]formamide
CID 818035
N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]acetamide
CID 24894266
tert-butyl N-[(R)-(2-chlorophenyl)-[(3R)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]methyl]carbamate
CID 102469535

Frequently Asked Questions

What is the IUPAC name of ethyl N-(2-chloro-9H-thioxanthen-9-yl)carbamate?
The IUPAC name of ethyl N-(2-chloro-9H-thioxanthen-9-yl)carbamate (CID 2921453) is ethyl N-(2-chloro-9H-thioxanthen-9-yl)carbamate.
What is the SMILES notation for ethyl N-(2-chloro-9H-thioxanthen-9-yl)carbamate?
The canonical SMILES for ethyl N-(2-chloro-9H-thioxanthen-9-yl)carbamate is CCOC(=O)NC1c2ccccc2Sc2ccc(Cl)cc21.
What is the InChIKey of ethyl N-(2-chloro-9H-thioxanthen-9-yl)carbamate?
The InChIKey is ZGAXFUMSSJKMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO2S/c1-2-20-16(19)18-15-11-5-3-4-6-13(11)21-14-8-7-10(17)9-12(14)15/h3-9,15H,2H2,1H3,(H,18,19).
What are the key properties of ethyl N-(2-chloro-9H-thioxanthen-9-yl)carbamate?
ethyl N-(2-chloro-9H-thioxanthen-9-yl)carbamate has a molecular weight of 319.81 g/mol, XLogP of 4.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(2-chloro-9H-thioxanthen-9-yl)carbamate is sourced from PubChem (CID 2921453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).