[2-(1-adamantyl)-4-sulfanylidenechromen-6-yl] sulfamate

C19H21NO4S2 — CID 101258736

IUPAC[2-(1-adamantyl)-4-sulfanylidenechromen-6-yl] sulfamate
SMILESNS(=O)(=O)Oc1ccc2oc(C34CC5CC(CC(C5)C3)C4)cc(=S)c2c1
InChIInChI=1S/C19H21NO4S2/c20-26(21,22)24-14-1-2-16-15(6-14)17(25)7-18(23-16)19-8-11-3-12(9-19)5-13(4-11)10-19/h1-2,6-7,11-13H,3-5,8-10H2,(H2,20,21,22)
InChIKeyCIPAUOXRARGOFS-UHFFFAOYSA-N
MW391.51 g/mol
LogP4.21
Rot. Bonds3

About [2-(1-adamantyl)-4-sulfanylidenechromen-6-yl] sulfamate

[2-(1-adamantyl)-4-sulfanylidenechromen-6-yl] sulfamate (PubChem CID 101258736) has the molecular formula C19H21NO4S2 and a molecular weight of 391.51 g/mol. Its IUPAC name is [2-(1-adamantyl)-4-sulfanylidenechromen-6-yl] sulfamate.

Molecular Properties

Compound Name[2-(1-adamantyl)-4-sulfanylidenechromen-6-yl] sulfamate
PubChem CID101258736
Molecular FormulaC19H21NO4S2
Molecular Weight391.51 g/mol
Exact Mass391.09
IUPAC Name[2-(1-adamantyl)-4-sulfanylidenechromen-6-yl] sulfamate
SMILESNS(=O)(=O)Oc1ccc2oc(C34CC5CC(CC(C5)C3)C4)cc(=S)c2c1
InChIInChI=1S/C19H21NO4S2/c20-26(21,22)24-14-1-2-16-15(6-14)17(25)7-18(23-16)19-8-11-3-12(9-19)5-13(4-11)10-19/h1-2,6-7,11-13H,3-5,8-10H2,(H2,20,21,22)
InChIKeyCIPAUOXRARGOFS-UHFFFAOYSA-N
XLogP4.21
TPSA82.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 54.21
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

Sulfamic acid 2-adamantan-1-yl-4-hydroxy-chroman-6-yl ester
CID 11111671
Sulfamic acid 2-cyclohexyl-chroman-6-yl ester
CID 11781904
[2-(1-Adamantyl)-4-methoxyphenyl] trifluoromethanesulfonate
CID 152751521
1-(5-Methoxy-2-phenylmethoxyphenyl)adamantane
CID 174682708
1-(2,5-Dimethoxyphenyl)adamantane
CID 23991951
[(2R)-2-cyclohexyl-3,4-dihydro-2H-chromen-6-yl] sulfamate
CID 124351201
[(2S)-2-cyclohexyl-3,4-dihydro-2H-chromen-6-yl] sulfamate
CID 124351202
O-(3-butan-2-ylphenyl) 2-(1-adamantyl)ethanethioate
CID 158318634

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantyl)-4-sulfanylidenechromen-6-yl] sulfamate?
The IUPAC name of [2-(1-adamantyl)-4-sulfanylidenechromen-6-yl] sulfamate (CID 101258736) is [2-(1-adamantyl)-4-sulfanylidenechromen-6-yl] sulfamate.
What is the SMILES notation for [2-(1-adamantyl)-4-sulfanylidenechromen-6-yl] sulfamate?
The canonical SMILES for [2-(1-adamantyl)-4-sulfanylidenechromen-6-yl] sulfamate is NS(=O)(=O)Oc1ccc2oc(C34CC5CC(CC(C5)C3)C4)cc(=S)c2c1.
What is the InChIKey of [2-(1-adamantyl)-4-sulfanylidenechromen-6-yl] sulfamate?
The InChIKey is CIPAUOXRARGOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S2/c20-26(21,22)24-14-1-2-16-15(6-14)17(25)7-18(23-16)19-8-11-3-12(9-19)5-13(4-11)10-19/h1-2,6-7,11-13H,3-5,8-10H2,(H2,20,21,22).
What are the key properties of [2-(1-adamantyl)-4-sulfanylidenechromen-6-yl] sulfamate?
[2-(1-adamantyl)-4-sulfanylidenechromen-6-yl] sulfamate has a molecular weight of 391.51 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantyl)-4-sulfanylidenechromen-6-yl] sulfamate is sourced from PubChem (CID 101258736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).