1-(3-methyl-1,4-dithian-2-yl)-2-(4-phenyl-1,3-thiazol-2-yl)ethanol

C16H19NOS3 — CID 115386153

IUPAC1-(3-methyl-1,4-dithian-2-yl)-2-(4-phenyl-1,3-thiazol-2-yl)ethanol
SMILESCC1SCCSC1C(O)Cc1nc(-c2ccccc2)cs1
InChIInChI=1S/C16H19NOS3/c1-11-16(20-8-7-19-11)14(18)9-15-17-13(10-21-15)12-5-3-2-4-6-12/h2-6,10-11,14,16,18H,7-9H2,1H3
InChIKeyWVIIIZKAECFRSW-UHFFFAOYSA-N
MW337.54 g/mol
LogP3.95
Rot. Bonds4

About 1-(3-methyl-1,4-dithian-2-yl)-2-(4-phenyl-1,3-thiazol-2-yl)ethanol

1-(3-methyl-1,4-dithian-2-yl)-2-(4-phenyl-1,3-thiazol-2-yl)ethanol (PubChem CID 115386153) has the molecular formula C16H19NOS3 and a molecular weight of 337.54 g/mol. Its IUPAC name is 1-(3-methyl-1,4-dithian-2-yl)-2-(4-phenyl-1,3-thiazol-2-yl)ethanol.

Molecular Properties

Compound Name1-(3-methyl-1,4-dithian-2-yl)-2-(4-phenyl-1,3-thiazol-2-yl)ethanol
PubChem CID115386153
Molecular FormulaC16H19NOS3
Molecular Weight337.54 g/mol
Exact Mass337.06
IUPAC Name1-(3-methyl-1,4-dithian-2-yl)-2-(4-phenyl-1,3-thiazol-2-yl)ethanol
SMILESCC1SCCSC1C(O)Cc1nc(-c2ccccc2)cs1
InChIInChI=1S/C16H19NOS3/c1-11-16(20-8-7-19-11)14(18)9-15-17-13(10-21-15)12-5-3-2-4-6-12/h2-6,10-11,14,16,18H,7-9H2,1H3
InChIKeyWVIIIZKAECFRSW-UHFFFAOYSA-N
XLogP3.95
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.54
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-cyclopropyl-2-(4-phenyl-1,3-thiazol-2-yl)ethanol
CID 79819550
1-(2-methylcyclopentyl)-2-(4-phenyl-1,3-thiazol-2-yl)ethanol
CID 107192609
1-(6-bicyclo[3.1.0]hexanyl)-2-(4-phenyl-1,3-thiazol-2-yl)ethanol
CID 115817879
4-methyl-1-(4-phenyl-1,3-thiazol-2-yl)pentane-2,3-diol
CID 103456577
2-(4-phenyl-1,3-thiazol-2-yl)-1-piperidin-3-ylethanol
CID 80559303
1-(dimethylamino)-3-(4-phenyl-1,3-thiazol-2-yl)propan-2-ol
CID 79820116
1-cyclopentyl-3-(4-phenyl-1,3-thiazol-2-yl)propan-2-ol
CID 115817937
N,3-dimethyl-4-(4-phenyl-1,3-thiazol-2-yl)butan-1-amine
CID 81012409
4-ethylsulfanyl-1-(4-phenyl-1,3-thiazol-2-yl)butan-2-ol
CID 116504657
3-methoxy-3-methyl-1-(4-phenyl-1,3-thiazol-2-yl)butan-2-ol
CID 79820192
3-methyl-N-(2-methylpropyl)-4-(4-phenyl-1,3-thiazol-2-yl)butan-1-amine
CID 81012215
[1-(2-methylcyclopropyl)-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]hydrazine
CID 105234902

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-1,4-dithian-2-yl)-2-(4-phenyl-1,3-thiazol-2-yl)ethanol?
The IUPAC name of 1-(3-methyl-1,4-dithian-2-yl)-2-(4-phenyl-1,3-thiazol-2-yl)ethanol (CID 115386153) is 1-(3-methyl-1,4-dithian-2-yl)-2-(4-phenyl-1,3-thiazol-2-yl)ethanol.
What is the SMILES notation for 1-(3-methyl-1,4-dithian-2-yl)-2-(4-phenyl-1,3-thiazol-2-yl)ethanol?
The canonical SMILES for 1-(3-methyl-1,4-dithian-2-yl)-2-(4-phenyl-1,3-thiazol-2-yl)ethanol is CC1SCCSC1C(O)Cc1nc(-c2ccccc2)cs1.
What is the InChIKey of 1-(3-methyl-1,4-dithian-2-yl)-2-(4-phenyl-1,3-thiazol-2-yl)ethanol?
The InChIKey is WVIIIZKAECFRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NOS3/c1-11-16(20-8-7-19-11)14(18)9-15-17-13(10-21-15)12-5-3-2-4-6-12/h2-6,10-11,14,16,18H,7-9H2,1H3.
What are the key properties of 1-(3-methyl-1,4-dithian-2-yl)-2-(4-phenyl-1,3-thiazol-2-yl)ethanol?
1-(3-methyl-1,4-dithian-2-yl)-2-(4-phenyl-1,3-thiazol-2-yl)ethanol has a molecular weight of 337.54 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-1,4-dithian-2-yl)-2-(4-phenyl-1,3-thiazol-2-yl)ethanol is sourced from PubChem (CID 115386153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).