azane;2,3,4,5-tetrahydro-1-benzothiepine

C10H15NS — CID 69115709

IUPACazane;2,3,4,5-tetrahydro-1-benzothiepine
SMILESN.c1ccc2c(c1)CCCCS2
InChIInChI=1S/C10H12S.H3N/c1-2-7-10-9(5-1)6-3-4-8-11-10;/h1-2,5,7H,3-4,6,8H2;1H3
InChIKeySCAATKFWGDZXKR-UHFFFAOYSA-N
MW181.30 g/mol
LogP3.28
Rot. Bonds

About azane;2,3,4,5-tetrahydro-1-benzothiepine

azane;2,3,4,5-tetrahydro-1-benzothiepine (PubChem CID 69115709) has the molecular formula C10H15NS and a molecular weight of 181.30 g/mol. Its IUPAC name is azane;2,3,4,5-tetrahydro-1-benzothiepine.

Molecular Properties

Compound Nameazane;2,3,4,5-tetrahydro-1-benzothiepine
PubChem CID69115709
Molecular FormulaC10H15NS
Molecular Weight181.30 g/mol
Exact Mass181.09
IUPAC Nameazane;2,3,4,5-tetrahydro-1-benzothiepine
SMILESN.c1ccc2c(c1)CCCCS2
InChIInChI=1S/C10H12S.H3N/c1-2-7-10-9(5-1)6-3-4-8-11-10;/h1-2,5,7H,3-4,6,8H2;1H3
InChIKeySCAATKFWGDZXKR-UHFFFAOYSA-N
XLogP3.28
TPSA35.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.30
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of azane;2,3,4,5-tetrahydro-1-benzothiepine?
The IUPAC name of azane;2,3,4,5-tetrahydro-1-benzothiepine (CID 69115709) is azane;2,3,4,5-tetrahydro-1-benzothiepine.
What is the SMILES notation for azane;2,3,4,5-tetrahydro-1-benzothiepine?
The canonical SMILES for azane;2,3,4,5-tetrahydro-1-benzothiepine is N.c1ccc2c(c1)CCCCS2.
What is the InChIKey of azane;2,3,4,5-tetrahydro-1-benzothiepine?
The InChIKey is SCAATKFWGDZXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12S.H3N/c1-2-7-10-9(5-1)6-3-4-8-11-10;/h1-2,5,7H,3-4,6,8H2;1H3.
What are the key properties of azane;2,3,4,5-tetrahydro-1-benzothiepine?
azane;2,3,4,5-tetrahydro-1-benzothiepine has a molecular weight of 181.30 g/mol, XLogP of 3.28, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2,3,4,5-tetrahydro-1-benzothiepine is sourced from PubChem (CID 69115709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).