3-propan-2-ylphenoxathiine

C15H14OS — CID 170963215

IUPAC3-propan-2-ylphenoxathiine
SMILESCC(C)c1ccc2c(c1)Oc1ccccc1S2
InChIInChI=1S/C15H14OS/c1-10(2)11-7-8-15-13(9-11)16-12-5-3-4-6-14(12)17-15/h3-10H,1-2H3
InChIKeyHGUYYWBAFQRVSS-UHFFFAOYSA-N
MW242.34 g/mol
LogP5.07
Rot. Bonds1

About 3-propan-2-ylphenoxathiine

3-propan-2-ylphenoxathiine (PubChem CID 170963215) has the molecular formula C15H14OS and a molecular weight of 242.34 g/mol. Its IUPAC name is 3-propan-2-ylphenoxathiine.

Molecular Properties

Compound Name3-propan-2-ylphenoxathiine
PubChem CID170963215
Molecular FormulaC15H14OS
Molecular Weight242.34 g/mol
Exact Mass242.08
IUPAC Name3-propan-2-ylphenoxathiine
SMILESCC(C)c1ccc2c(c1)Oc1ccccc1S2
InChIInChI=1S/C15H14OS/c1-10(2)11-7-8-15-13(9-11)16-12-5-3-4-6-14(12)17-15/h3-10H,1-2H3
InChIKeyHGUYYWBAFQRVSS-UHFFFAOYSA-N
XLogP5.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500242.34
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-phenoxathiin-3-yloxypropan-1-ol
CID 18687736
3-[(2-methylpropan-2-yl)oxy]phenoxathiine
CID 18687734
2-fluoro-3-propan-2-yloxyphenoxathiine
CID 10754925
1-phenoxathiin-3-ylpropan-2-one
CID 170962593
1-deuteriophenoxathiine
CID 171478310
5-[2,4-di(propan-2-yl)phenyl]thianthren-5-ium
CID 176904485
(3E)-N,N-dimethyl-3-(2-propan-2-ylthioxanthen-9-ylidene)propan-1-amine
CID 6444709
6-bromo-2-oxa-9,16-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene
CID 10691601
magnesium;2H-phenoxathiin-2-ide;bromide
CID 86023756
2'-propan-2-yl-10-(9H-xanthen-3-yl)spiro[acridine-9,9'-thioxanthene]
CID 144769223
6-bromo-19-butan-2-yl-2-oxa-9,16-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(17),3(8),4,6,10,12,14,18,20-nonaene
CID 10836963
6-phenyl-2-oxa-9,16-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene
CID 10810089

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-ylphenoxathiine?
The IUPAC name of 3-propan-2-ylphenoxathiine (CID 170963215) is 3-propan-2-ylphenoxathiine.
What is the SMILES notation for 3-propan-2-ylphenoxathiine?
The canonical SMILES for 3-propan-2-ylphenoxathiine is CC(C)c1ccc2c(c1)Oc1ccccc1S2.
What is the InChIKey of 3-propan-2-ylphenoxathiine?
The InChIKey is HGUYYWBAFQRVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14OS/c1-10(2)11-7-8-15-13(9-11)16-12-5-3-4-6-14(12)17-15/h3-10H,1-2H3.
What are the key properties of 3-propan-2-ylphenoxathiine?
3-propan-2-ylphenoxathiine has a molecular weight of 242.34 g/mol, XLogP of 5.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-ylphenoxathiine is sourced from PubChem (CID 170963215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).