1-[3-(thian-3-ylmethyl)phenyl]ethanone

C14H18OS — CID 105495401

IUPAC1-[3-(thian-3-ylmethyl)phenyl]ethanone
SMILESCC(=O)c1cccc(CC2CCCSC2)c1
InChIInChI=1S/C14H18OS/c1-11(15)14-6-2-4-12(9-14)8-13-5-3-7-16-10-13/h2,4,6,9,13H,3,5,7-8,10H2,1H3
InChIKeyHSVMKKDKOVYZNW-UHFFFAOYSA-N
MW234.36 g/mol
LogP3.57
Rot. Bonds3

About 1-[3-(thian-3-ylmethyl)phenyl]ethanone

1-[3-(thian-3-ylmethyl)phenyl]ethanone (PubChem CID 105495401) has the molecular formula C14H18OS and a molecular weight of 234.36 g/mol. Its IUPAC name is 1-[3-(thian-3-ylmethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-(thian-3-ylmethyl)phenyl]ethanone
PubChem CID105495401
Molecular FormulaC14H18OS
Molecular Weight234.36 g/mol
Exact Mass234.11
IUPAC Name1-[3-(thian-3-ylmethyl)phenyl]ethanone
SMILESCC(=O)c1cccc(CC2CCCSC2)c1
InChIInChI=1S/C14H18OS/c1-11(15)14-6-2-4-12(9-14)8-13-5-3-7-16-10-13/h2,4,6,9,13H,3,5,7-8,10H2,1H3
InChIKeyHSVMKKDKOVYZNW-UHFFFAOYSA-N
XLogP3.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.36
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(thian-3-ylmethyl)benzoic acid
CID 105498140
1-[3-(cyclobutylmethyl)phenyl]ethanone
CID 115017585
3-(thian-3-ylmethyl)phenol
CID 105462417
1-[3-[(1-methylpyrrolidin-3-yl)methyl]phenyl]ethanone
CID 105471558
1-[3-(thiolan-3-yl)phenyl]ethanone
CID 84779240
3-[[1-(1,4-dithiepan-6-yl)pyrrolidin-3-yl]methyl]benzamide
CID 72851048
1-(3-acetylphenyl)propan-2-one
CID 12950417
1-[3-(sulfanylmethyl)phenyl]ethanone
CID 56991195
1-[4-(cyclooctylmethyl)phenyl]ethanone
CID 154098727
3-[2-[3-(cyclohexylmethyl)phenyl]-2-oxoethoxy]-3-methylbutan-2-one
CID 166765175
3-[(thiolan-3-ylmethylamino)methyl]benzamide
CID 107131427
1-[3-(thietan-3-yl)phenyl]ethanone
CID 84664307

Frequently Asked Questions

What is the IUPAC name of 1-[3-(thian-3-ylmethyl)phenyl]ethanone?
The IUPAC name of 1-[3-(thian-3-ylmethyl)phenyl]ethanone (CID 105495401) is 1-[3-(thian-3-ylmethyl)phenyl]ethanone.
What is the SMILES notation for 1-[3-(thian-3-ylmethyl)phenyl]ethanone?
The canonical SMILES for 1-[3-(thian-3-ylmethyl)phenyl]ethanone is CC(=O)c1cccc(CC2CCCSC2)c1.
What is the InChIKey of 1-[3-(thian-3-ylmethyl)phenyl]ethanone?
The InChIKey is HSVMKKDKOVYZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18OS/c1-11(15)14-6-2-4-12(9-14)8-13-5-3-7-16-10-13/h2,4,6,9,13H,3,5,7-8,10H2,1H3.
What are the key properties of 1-[3-(thian-3-ylmethyl)phenyl]ethanone?
1-[3-(thian-3-ylmethyl)phenyl]ethanone has a molecular weight of 234.36 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(thian-3-ylmethyl)phenyl]ethanone is sourced from PubChem (CID 105495401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).