(1-oxo-2,3,4,5-tetrahydrothiepin-7-yl)-phenylmethanol

C13H16O2S — CID 12738410

IUPAC(1-oxo-2,3,4,5-tetrahydrothiepin-7-yl)-phenylmethanol
SMILESO=S1CCCCC=C1C(O)c1ccccc1
InChIInChI=1S/C13H16O2S/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-16(12)15/h1,3-4,7-9,13-14H,2,5-6,10H2
InChIKeyJLWXAVKAHHNDPL-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.54
Rot. Bonds2

About (1-oxo-2,3,4,5-tetrahydrothiepin-7-yl)-phenylmethanol

(1-oxo-2,3,4,5-tetrahydrothiepin-7-yl)-phenylmethanol (PubChem CID 12738410) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is (1-oxo-2,3,4,5-tetrahydrothiepin-7-yl)-phenylmethanol.

Molecular Properties

Compound Name(1-oxo-2,3,4,5-tetrahydrothiepin-7-yl)-phenylmethanol
PubChem CID12738410
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Name(1-oxo-2,3,4,5-tetrahydrothiepin-7-yl)-phenylmethanol
SMILESO=S1CCCCC=C1C(O)c1ccccc1
InChIInChI=1S/C13H16O2S/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-16(12)15/h1,3-4,7-9,13-14H,2,5-6,10H2
InChIKeyJLWXAVKAHHNDPL-UHFFFAOYSA-N
XLogP2.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1-oxo-2,3,4,5-tetrahydrothiepin-7-yl)-phenylmethanol?
The IUPAC name of (1-oxo-2,3,4,5-tetrahydrothiepin-7-yl)-phenylmethanol (CID 12738410) is (1-oxo-2,3,4,5-tetrahydrothiepin-7-yl)-phenylmethanol.
What is the SMILES notation for (1-oxo-2,3,4,5-tetrahydrothiepin-7-yl)-phenylmethanol?
The canonical SMILES for (1-oxo-2,3,4,5-tetrahydrothiepin-7-yl)-phenylmethanol is O=S1CCCCC=C1C(O)c1ccccc1.
What is the InChIKey of (1-oxo-2,3,4,5-tetrahydrothiepin-7-yl)-phenylmethanol?
The InChIKey is JLWXAVKAHHNDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-16(12)15/h1,3-4,7-9,13-14H,2,5-6,10H2.
What are the key properties of (1-oxo-2,3,4,5-tetrahydrothiepin-7-yl)-phenylmethanol?
(1-oxo-2,3,4,5-tetrahydrothiepin-7-yl)-phenylmethanol has a molecular weight of 236.34 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-2,3,4,5-tetrahydrothiepin-7-yl)-phenylmethanol is sourced from PubChem (CID 12738410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).