6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3-dihydro-1,4-dithiine-5-carboxylate

C16H16NO3S2- — CID 6930464

IUPAC6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3-dihydro-1,4-dithiine-5-carboxylate
SMILESO=C([O-])C1=C(C(=O)N[C@@H]2CCCc3ccccc32)SCCS1
InChIInChI=1S/C16H17NO3S2/c18-15(13-14(16(19)20)22-9-8-21-13)17-12-7-3-5-10-4-1-2-6-11(10)12/h1-2,4,6,12H,3,5,7-9H2,(H,17,18)(H,19,20)/p-1/t12-/m1/s1
InChIKeyLHFQCAHMGPGVSS-GFCCVEGCSA-M
MW334.44 g/mol
LogP1.62
Rot. Bonds3

About 6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3-dihydro-1,4-dithiine-5-carboxylate

6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3-dihydro-1,4-dithiine-5-carboxylate (PubChem CID 6930464) has the molecular formula C16H16NO3S2- and a molecular weight of 334.44 g/mol. Its IUPAC name is 6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3-dihydro-1,4-dithiine-5-carboxylate.

Molecular Properties

Compound Name6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3-dihydro-1,4-dithiine-5-carboxylate
PubChem CID6930464
Molecular FormulaC16H16NO3S2-
Molecular Weight334.44 g/mol
Exact Mass334.06
IUPAC Name6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3-dihydro-1,4-dithiine-5-carboxylate
SMILESO=C([O-])C1=C(C(=O)N[C@@H]2CCCc3ccccc32)SCCS1
InChIInChI=1S/C16H17NO3S2/c18-15(13-14(16(19)20)22-9-8-21-13)17-12-7-3-5-10-4-1-2-6-11(10)12/h1-2,4,6,12H,3,5,7-9H2,(H,17,18)(H,19,20)/p-1/t12-/m1/s1
InChIKeyLHFQCAHMGPGVSS-GFCCVEGCSA-M
XLogP1.62
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl fluoride
CID 90147743
2,3,4,5,6-pentafluoro-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 71474180
4-bromo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 2450710
4-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzene-1,4-dicarboxamide
CID 42916066
N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]cyclopropanecarboxamide
CID 7688429
N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]naphthalene-2-carboxamide
CID 7688440
3,5-dichloro-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 7428902
3-chloro-2-hydroxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 11266613
1-cyclobutyl-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 115617814
4-(dimethylamino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 4681400
2,5-dichloro-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 2124760
4-propan-2-yl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 2098930

Frequently Asked Questions

What is the IUPAC name of 6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3-dihydro-1,4-dithiine-5-carboxylate?
The IUPAC name of 6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3-dihydro-1,4-dithiine-5-carboxylate (CID 6930464) is 6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3-dihydro-1,4-dithiine-5-carboxylate.
What is the SMILES notation for 6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3-dihydro-1,4-dithiine-5-carboxylate?
The canonical SMILES for 6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3-dihydro-1,4-dithiine-5-carboxylate is O=C([O-])C1=C(C(=O)N[C@@H]2CCCc3ccccc32)SCCS1.
What is the InChIKey of 6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3-dihydro-1,4-dithiine-5-carboxylate?
The InChIKey is LHFQCAHMGPGVSS-GFCCVEGCSA-M. The full InChI is InChI=1S/C16H17NO3S2/c18-15(13-14(16(19)20)22-9-8-21-13)17-12-7-3-5-10-4-1-2-6-11(10)12/h1-2,4,6,12H,3,5,7-9H2,(H,17,18)(H,19,20)/p-1/t12-/m1/s1.
What are the key properties of 6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3-dihydro-1,4-dithiine-5-carboxylate?
6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3-dihydro-1,4-dithiine-5-carboxylate has a molecular weight of 334.44 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3-dihydro-1,4-dithiine-5-carboxylate is sourced from PubChem (CID 6930464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).