3-phenylthiane 1,1-dioxide

C11H14O2S — CID 588992

IUPAC3-phenylthiane 1,1-dioxide
SMILESO=S1(=O)CCCC(c2ccccc2)C1
InChIInChI=1S/C11H14O2S/c12-14(13)8-4-7-11(9-14)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2
InChIKeyXKCGFOMTBPFTCD-UHFFFAOYSA-N
MW210.30 g/mol
LogP1.98
Rot. Bonds1

About 3-phenylthiane 1,1-dioxide

3-phenylthiane 1,1-dioxide (PubChem CID 588992) has the molecular formula C11H14O2S and a molecular weight of 210.30 g/mol. Its IUPAC name is 3-phenylthiane 1,1-dioxide.

Molecular Properties

Compound Name3-phenylthiane 1,1-dioxide
PubChem CID588992
Molecular FormulaC11H14O2S
Molecular Weight210.30 g/mol
Exact Mass210.07
IUPAC Name3-phenylthiane 1,1-dioxide
SMILESO=S1(=O)CCCC(c2ccccc2)C1
InChIInChI=1S/C11H14O2S/c12-14(13)8-4-7-11(9-14)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2
InChIKeyXKCGFOMTBPFTCD-UHFFFAOYSA-N
XLogP1.98
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

CID 12116
CID 12116
CID 76561
CID 76561
CID 583027
CID 583027
CID 76562
CID 76562
CID 69282
CID 69282
CID 736143
CID 736143
CID 69991
CID 69991
CID 9947811
CID 9947811
CID 899873
CID 899873
CID 2249213
CID 2249213
CID 97180
CID 97180
CID 5369327
CID 5369327

Frequently Asked Questions

What is the IUPAC name of 3-phenylthiane 1,1-dioxide?
The IUPAC name of 3-phenylthiane 1,1-dioxide (CID 588992) is 3-phenylthiane 1,1-dioxide.
What is the SMILES notation for 3-phenylthiane 1,1-dioxide?
The canonical SMILES for 3-phenylthiane 1,1-dioxide is O=S1(=O)CCCC(c2ccccc2)C1.
What is the InChIKey of 3-phenylthiane 1,1-dioxide?
The InChIKey is XKCGFOMTBPFTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S/c12-14(13)8-4-7-11(9-14)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2.
What are the key properties of 3-phenylthiane 1,1-dioxide?
3-phenylthiane 1,1-dioxide has a molecular weight of 210.30 g/mol, XLogP of 1.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylthiane 1,1-dioxide is sourced from PubChem (CID 588992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).