4a,6,10,11-tetrahydrobenzo[d][1]benzothiepin-11-ol

C14H14OS — CID 54471420

IUPAC4a,6,10,11-tetrahydrobenzo[d][1]benzothiepin-11-ol
SMILESOC1CC=CC2=CCSC3C=CC=CC3=C21
InChIInChI=1S/C14H14OS/c15-12-6-3-4-10-8-9-16-13-7-2-1-5-11(13)14(10)12/h1-5,7-8,12-13,15H,6,9H2
InChIKeyXIQBATZBZWBIDC-UHFFFAOYSA-N
MW230.33 g/mol
LogP2.77
Rot. Bonds

About 4a,6,10,11-tetrahydrobenzo[d][1]benzothiepin-11-ol

4a,6,10,11-tetrahydrobenzo[d][1]benzothiepin-11-ol (PubChem CID 54471420) has the molecular formula C14H14OS and a molecular weight of 230.33 g/mol. Its IUPAC name is 4a,6,10,11-tetrahydrobenzo[d][1]benzothiepin-11-ol.

Molecular Properties

Compound Name4a,6,10,11-tetrahydrobenzo[d][1]benzothiepin-11-ol
PubChem CID54471420
Molecular FormulaC14H14OS
Molecular Weight230.33 g/mol
Exact Mass230.08
IUPAC Name4a,6,10,11-tetrahydrobenzo[d][1]benzothiepin-11-ol
SMILESOC1CC=CC2=CCSC3C=CC=CC3=C21
InChIInChI=1S/C14H14OS/c15-12-6-3-4-10-8-9-16-13-7-2-1-5-11(13)14(10)12/h1-5,7-8,12-13,15H,6,9H2
InChIKeyXIQBATZBZWBIDC-UHFFFAOYSA-N
XLogP2.77
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4a,6,10,11-tetrahydrobenzo[d][1]benzothiepin-11-ol?
The IUPAC name of 4a,6,10,11-tetrahydrobenzo[d][1]benzothiepin-11-ol (CID 54471420) is 4a,6,10,11-tetrahydrobenzo[d][1]benzothiepin-11-ol.
What is the SMILES notation for 4a,6,10,11-tetrahydrobenzo[d][1]benzothiepin-11-ol?
The canonical SMILES for 4a,6,10,11-tetrahydrobenzo[d][1]benzothiepin-11-ol is OC1CC=CC2=CCSC3C=CC=CC3=C21.
What is the InChIKey of 4a,6,10,11-tetrahydrobenzo[d][1]benzothiepin-11-ol?
The InChIKey is XIQBATZBZWBIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14OS/c15-12-6-3-4-10-8-9-16-13-7-2-1-5-11(13)14(10)12/h1-5,7-8,12-13,15H,6,9H2.
What are the key properties of 4a,6,10,11-tetrahydrobenzo[d][1]benzothiepin-11-ol?
4a,6,10,11-tetrahydrobenzo[d][1]benzothiepin-11-ol has a molecular weight of 230.33 g/mol, XLogP of 2.77, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4a,6,10,11-tetrahydrobenzo[d][1]benzothiepin-11-ol is sourced from PubChem (CID 54471420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).