(3-ethyl-1,4-dithian-2-yl)-(2-methylthiophen-3-yl)methanol

C12H18OS3 — CID 102831517

IUPAC(3-ethyl-1,4-dithian-2-yl)-(2-methylthiophen-3-yl)methanol
SMILESCCC1SCCSC1C(O)c1ccsc1C
InChIInChI=1S/C12H18OS3/c1-3-10-12(16-7-6-15-10)11(13)9-4-5-14-8(9)2/h4-5,10-13H,3,6-7H2,1-2H3
InChIKeyHIASSVSWQBOGLF-UHFFFAOYSA-N
MW274.48 g/mol
LogP3.72
Rot. Bonds3

About (3-ethyl-1,4-dithian-2-yl)-(2-methylthiophen-3-yl)methanol

(3-ethyl-1,4-dithian-2-yl)-(2-methylthiophen-3-yl)methanol (PubChem CID 102831517) has the molecular formula C12H18OS3 and a molecular weight of 274.48 g/mol. Its IUPAC name is (3-ethyl-1,4-dithian-2-yl)-(2-methylthiophen-3-yl)methanol.

Molecular Properties

Compound Name(3-ethyl-1,4-dithian-2-yl)-(2-methylthiophen-3-yl)methanol
PubChem CID102831517
Molecular FormulaC12H18OS3
Molecular Weight274.48 g/mol
Exact Mass274.05
IUPAC Name(3-ethyl-1,4-dithian-2-yl)-(2-methylthiophen-3-yl)methanol
SMILESCCC1SCCSC1C(O)c1ccsc1C
InChIInChI=1S/C12H18OS3/c1-3-10-12(16-7-6-15-10)11(13)9-4-5-14-8(9)2/h4-5,10-13H,3,6-7H2,1-2H3
InChIKeyHIASSVSWQBOGLF-UHFFFAOYSA-N
XLogP3.72
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.48
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

alpha-Methyl-2-thiophenemethanol
CID 102782
Phenyl(2-thienyl)methanol
CID 2741016
(3-Methylthiophen-2-yl)methanol
CID 12875263
(1S)-1-(thiophen-2-yl)ethan-1-ol
CID 10887923
1-(Thiophen-2-yl)propan-1-ol
CID 13566813
(1R)-1-(2-Thienyl)ethanol
CID 11062410
4-Ethyl-2-thiophenemethanol
CID 23261287
alpha-Cyclopropyl-2-thiophenemethanol
CID 98065
2-Thiophen-2-ylpent-4-en-2-ol
CID 11229020
(5-Methylthiophen-3-yl)methanol
CID 15851776
(1S)-1-(1-benzothiophen-3-yl)ethan-1-ol
CID 25128401
1-[4-(Trifluoromethyl)thiophen-2-yl]ethan-1-ol
CID 68589504

Frequently Asked Questions

What is the IUPAC name of (3-ethyl-1,4-dithian-2-yl)-(2-methylthiophen-3-yl)methanol?
The IUPAC name of (3-ethyl-1,4-dithian-2-yl)-(2-methylthiophen-3-yl)methanol (CID 102831517) is (3-ethyl-1,4-dithian-2-yl)-(2-methylthiophen-3-yl)methanol.
What is the SMILES notation for (3-ethyl-1,4-dithian-2-yl)-(2-methylthiophen-3-yl)methanol?
The canonical SMILES for (3-ethyl-1,4-dithian-2-yl)-(2-methylthiophen-3-yl)methanol is CCC1SCCSC1C(O)c1ccsc1C.
What is the InChIKey of (3-ethyl-1,4-dithian-2-yl)-(2-methylthiophen-3-yl)methanol?
The InChIKey is HIASSVSWQBOGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18OS3/c1-3-10-12(16-7-6-15-10)11(13)9-4-5-14-8(9)2/h4-5,10-13H,3,6-7H2,1-2H3.
What are the key properties of (3-ethyl-1,4-dithian-2-yl)-(2-methylthiophen-3-yl)methanol?
(3-ethyl-1,4-dithian-2-yl)-(2-methylthiophen-3-yl)methanol has a molecular weight of 274.48 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-1,4-dithian-2-yl)-(2-methylthiophen-3-yl)methanol is sourced from PubChem (CID 102831517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).