1-[5,5-dimethyl-2-[1-(sulfanylamino)ethenyl]-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol

C14H19NOS2 — CID 130239519

IUPAC1-[5,5-dimethyl-2-[1-(sulfanylamino)ethenyl]-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol
SMILESC=C(NS)c1sc2c(c1C(=C)O)CC(C)(C)CC2
InChIInChI=1S/C14H19NOS2/c1-8(15-17)13-12(9(2)16)10-7-14(3,4)6-5-11(10)18-13/h15-17H,1-2,5-7H2,3-4H3
InChIKeyZOBLOMJNYBKZCZ-UHFFFAOYSA-N
MW281.45 g/mol
LogP4.20
Rot. Bonds3

About 1-[5,5-dimethyl-2-[1-(sulfanylamino)ethenyl]-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol

1-[5,5-dimethyl-2-[1-(sulfanylamino)ethenyl]-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol (PubChem CID 130239519) has the molecular formula C14H19NOS2 and a molecular weight of 281.45 g/mol. Its IUPAC name is 1-[5,5-dimethyl-2-[1-(sulfanylamino)ethenyl]-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol.

Molecular Properties

Compound Name1-[5,5-dimethyl-2-[1-(sulfanylamino)ethenyl]-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol
PubChem CID130239519
Molecular FormulaC14H19NOS2
Molecular Weight281.45 g/mol
Exact Mass281.09
IUPAC Name1-[5,5-dimethyl-2-[1-(sulfanylamino)ethenyl]-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol
SMILESC=C(NS)c1sc2c(c1C(=C)O)CC(C)(C)CC2
InChIInChI=1S/C14H19NOS2/c1-8(15-17)13-12(9(2)16)10-7-14(3,4)6-5-11(10)18-13/h15-17H,1-2,5-7H2,3-4H3
InChIKeyZOBLOMJNYBKZCZ-UHFFFAOYSA-N
XLogP4.20
TPSA32.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.45
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5,5-dimethyl-2-[1-(sulfanylamino)ethenyl]-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol?
The IUPAC name of 1-[5,5-dimethyl-2-[1-(sulfanylamino)ethenyl]-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol (CID 130239519) is 1-[5,5-dimethyl-2-[1-(sulfanylamino)ethenyl]-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol.
What is the SMILES notation for 1-[5,5-dimethyl-2-[1-(sulfanylamino)ethenyl]-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol?
The canonical SMILES for 1-[5,5-dimethyl-2-[1-(sulfanylamino)ethenyl]-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol is C=C(NS)c1sc2c(c1C(=C)O)CC(C)(C)CC2.
What is the InChIKey of 1-[5,5-dimethyl-2-[1-(sulfanylamino)ethenyl]-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol?
The InChIKey is ZOBLOMJNYBKZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NOS2/c1-8(15-17)13-12(9(2)16)10-7-14(3,4)6-5-11(10)18-13/h15-17H,1-2,5-7H2,3-4H3.
What are the key properties of 1-[5,5-dimethyl-2-[1-(sulfanylamino)ethenyl]-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol?
1-[5,5-dimethyl-2-[1-(sulfanylamino)ethenyl]-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol has a molecular weight of 281.45 g/mol, XLogP of 4.20, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5,5-dimethyl-2-[1-(sulfanylamino)ethenyl]-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol is sourced from PubChem (CID 130239519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).