3-[1-(thian-3-yl)ethyl]phenol

C13H18OS — CID 115033656

IUPAC3-[1-(thian-3-yl)ethyl]phenol
SMILESCC(c1cccc(O)c1)C1CCCSC1
InChIInChI=1S/C13H18OS/c1-10(12-5-3-7-15-9-12)11-4-2-6-13(14)8-11/h2,4,6,8,10,12,14H,3,5,7,9H2,1H3
InChIKeyGEFMFRBVFQUREI-UHFFFAOYSA-N
MW222.35 g/mol
LogP3.64
Rot. Bonds2

About 3-[1-(thian-3-yl)ethyl]phenol

3-[1-(thian-3-yl)ethyl]phenol (PubChem CID 115033656) has the molecular formula C13H18OS and a molecular weight of 222.35 g/mol. Its IUPAC name is 3-[1-(thian-3-yl)ethyl]phenol.

Molecular Properties

Compound Name3-[1-(thian-3-yl)ethyl]phenol
PubChem CID115033656
Molecular FormulaC13H18OS
Molecular Weight222.35 g/mol
Exact Mass222.11
IUPAC Name3-[1-(thian-3-yl)ethyl]phenol
SMILESCC(c1cccc(O)c1)C1CCCSC1
InChIInChI=1S/C13H18OS/c1-10(12-5-3-7-15-9-12)11-4-2-6-13(14)8-11/h2,4,6,8,10,12,14H,3,5,7,9H2,1H3
InChIKeyGEFMFRBVFQUREI-UHFFFAOYSA-N
XLogP3.64
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.35
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-(oxolan-3-yl)ethyl]phenol
CID 115019111
(3-propan-2-yloxyphenyl)-(thian-3-yl)methanol
CID 114283109
3-[1-(thian-4-ylamino)ethyl]phenol
CID 43748609
3-[(S)-amino(cyclobutyl)methyl]phenol;hydrochloride
CID 171218060
3-[amino(cyclohexyl)methyl]phenol
CID 105457850
3-[(4R)-4-cyclobutylpentan-2-yl]phenol
CID 142796254
1,3-bis(1-cyclopropylethyl)benzene
CID 91412493
3-(thian-3-ylmethyl)phenol
CID 105462417
3-[1-(cyclobutylmethylamino)ethyl]phenol
CID 43298395
3-(1-cyclobutylethyl)aniline
CID 115014570
2-(3-hydroxyphenyl)-2-(thian-4-yl)acetaldehyde
CID 105498159
2-(3-hydroxyphenyl)-N-(thian-3-yl)acetamide
CID 115675030

Frequently Asked Questions

What is the IUPAC name of 3-[1-(thian-3-yl)ethyl]phenol?
The IUPAC name of 3-[1-(thian-3-yl)ethyl]phenol (CID 115033656) is 3-[1-(thian-3-yl)ethyl]phenol.
What is the SMILES notation for 3-[1-(thian-3-yl)ethyl]phenol?
The canonical SMILES for 3-[1-(thian-3-yl)ethyl]phenol is CC(c1cccc(O)c1)C1CCCSC1.
What is the InChIKey of 3-[1-(thian-3-yl)ethyl]phenol?
The InChIKey is GEFMFRBVFQUREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18OS/c1-10(12-5-3-7-15-9-12)11-4-2-6-13(14)8-11/h2,4,6,8,10,12,14H,3,5,7,9H2,1H3.
What are the key properties of 3-[1-(thian-3-yl)ethyl]phenol?
3-[1-(thian-3-yl)ethyl]phenol has a molecular weight of 222.35 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(thian-3-yl)ethyl]phenol is sourced from PubChem (CID 115033656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).