1,2-benzothiazepin-3-yl carbamate

C10H8N2O2S — CID 174157496

IUPAC1,2-benzothiazepin-3-yl carbamate
SMILESNC(=O)OC1=NSc2ccccc2C=C1
InChIInChI=1S/C10H8N2O2S/c11-10(13)14-9-6-5-7-3-1-2-4-8(7)15-12-9/h1-6H,(H2,11,13)
InChIKeyKIVLGIUJYJXYDU-UHFFFAOYSA-N
MW220.25 g/mol
LogP2.21
Rot. Bonds

About 1,2-benzothiazepin-3-yl carbamate

1,2-benzothiazepin-3-yl carbamate (PubChem CID 174157496) has the molecular formula C10H8N2O2S and a molecular weight of 220.25 g/mol. Its IUPAC name is 1,2-benzothiazepin-3-yl carbamate.

Molecular Properties

Compound Name1,2-benzothiazepin-3-yl carbamate
PubChem CID174157496
Molecular FormulaC10H8N2O2S
Molecular Weight220.25 g/mol
Exact Mass220.03
IUPAC Name1,2-benzothiazepin-3-yl carbamate
SMILESNC(=O)OC1=NSc2ccccc2C=C1
InChIInChI=1S/C10H8N2O2S/c11-10(13)14-9-6-5-7-3-1-2-4-8(7)15-12-9/h1-6H,(H2,11,13)
InChIKeyKIVLGIUJYJXYDU-UHFFFAOYSA-N
XLogP2.21
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-benzothiazepin-3-yl carbamate?
The IUPAC name of 1,2-benzothiazepin-3-yl carbamate (CID 174157496) is 1,2-benzothiazepin-3-yl carbamate.
What is the SMILES notation for 1,2-benzothiazepin-3-yl carbamate?
The canonical SMILES for 1,2-benzothiazepin-3-yl carbamate is NC(=O)OC1=NSc2ccccc2C=C1.
What is the InChIKey of 1,2-benzothiazepin-3-yl carbamate?
The InChIKey is KIVLGIUJYJXYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O2S/c11-10(13)14-9-6-5-7-3-1-2-4-8(7)15-12-9/h1-6H,(H2,11,13).
What are the key properties of 1,2-benzothiazepin-3-yl carbamate?
1,2-benzothiazepin-3-yl carbamate has a molecular weight of 220.25 g/mol, XLogP of 2.21, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-benzothiazepin-3-yl carbamate is sourced from PubChem (CID 174157496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).