naphthalen-2-yl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate

C16H17NO4S — CID 43827357

IUPACnaphthalen-2-yl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate
SMILESO=C(NCC1CCS(=O)(=O)C1)Oc1ccc2ccccc2c1
InChIInChI=1S/C16H17NO4S/c18-16(17-10-12-7-8-22(19,20)11-12)21-15-6-5-13-3-1-2-4-14(13)9-15/h1-6,9,12H,7-8,10-11H2,(H,17,18)
InChIKeyVWROHAKGRUTTIX-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.36
Rot. Bonds3

About naphthalen-2-yl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate

naphthalen-2-yl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate (PubChem CID 43827357) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is naphthalen-2-yl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate.

Molecular Properties

Compound Namenaphthalen-2-yl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate
PubChem CID43827357
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Namenaphthalen-2-yl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate
SMILESO=C(NCC1CCS(=O)(=O)C1)Oc1ccc2ccccc2c1
InChIInChI=1S/C16H17NO4S/c18-16(17-10-12-7-8-22(19,20)11-12)21-15-6-5-13-3-1-2-4-14(13)9-15/h1-6,9,12H,7-8,10-11H2,(H,17,18)
InChIKeyVWROHAKGRUTTIX-UHFFFAOYSA-N
XLogP2.36
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate
CID 3091624
O-(3-chlorophenyl) N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate
CID 102566946
O-(3-methoxyphenyl) N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate
CID 102566969
N-[(1,1-dioxothiolan-3-yl)methyl]-3-hydroxybenzamide
CID 62131621
N-[(1,1-dioxothiolan-3-yl)methyl]-2-phenylsulfanylacetamide
CID 47156935
N-[(1,1-dioxothiolan-3-yl)methyl]-2-(2-methylphenyl)acetamide
CID 47156970
1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]phenyl]urea
CID 102566899
1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-quinolin-3-ylurea
CID 95126841
1-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-[[(3R)-1,1-dioxothiolan-3-yl]methyl]urea
CID 94021412
N-[(1,1-dioxothiolan-3-yl)methyl]-6-methylpyridine-2-carboxamide
CID 47157029
naphthalen-2-yl N-prop-2-enylcarbamate
CID 71396312
3-(naphthalen-2-yloxycarbonylamino)propanoic acid
CID 82300933

Frequently Asked Questions

What is the IUPAC name of naphthalen-2-yl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate?
The IUPAC name of naphthalen-2-yl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate (CID 43827357) is naphthalen-2-yl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate.
What is the SMILES notation for naphthalen-2-yl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate?
The canonical SMILES for naphthalen-2-yl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate is O=C(NCC1CCS(=O)(=O)C1)Oc1ccc2ccccc2c1.
What is the InChIKey of naphthalen-2-yl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate?
The InChIKey is VWROHAKGRUTTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c18-16(17-10-12-7-8-22(19,20)11-12)21-15-6-5-13-3-1-2-4-14(13)9-15/h1-6,9,12H,7-8,10-11H2,(H,17,18).
What are the key properties of naphthalen-2-yl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate?
naphthalen-2-yl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate has a molecular weight of 319.38 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-yl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate is sourced from PubChem (CID 43827357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).