1-phenyl-2-(1,3,5-trioxan-2-yl)ethanethiol

C11H14O3S — CID 88743824

IUPAC1-phenyl-2-(1,3,5-trioxan-2-yl)ethanethiol
SMILESSC(CC1OCOCO1)c1ccccc1
InChIInChI=1S/C11H14O3S/c15-10(9-4-2-1-3-5-9)6-11-13-7-12-8-14-11/h1-5,10-11,15H,6-8H2
InChIKeyUUXHQPNPYJHUNA-UHFFFAOYSA-N
MW226.30 g/mol
LogP2.35
Rot. Bonds3

About 1-phenyl-2-(1,3,5-trioxan-2-yl)ethanethiol

1-phenyl-2-(1,3,5-trioxan-2-yl)ethanethiol (PubChem CID 88743824) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is 1-phenyl-2-(1,3,5-trioxan-2-yl)ethanethiol.

Molecular Properties

Compound Name1-phenyl-2-(1,3,5-trioxan-2-yl)ethanethiol
PubChem CID88743824
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Name1-phenyl-2-(1,3,5-trioxan-2-yl)ethanethiol
SMILESSC(CC1OCOCO1)c1ccccc1
InChIInChI=1S/C11H14O3S/c15-10(9-4-2-1-3-5-9)6-11-13-7-12-8-14-11/h1-5,10-11,15H,6-8H2
InChIKeyUUXHQPNPYJHUNA-UHFFFAOYSA-N
XLogP2.35
TPSA27.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-hydroperoxy-2-phenylethyl)-1,3-dioxolane
CID 14982487
(NE)-N-[(2S)-3-(1,3-dioxolan-2-yl)-2-phenylpropylidene]hydroxylamine
CID 177384870
3-phenyl-3-sulfanylpropane-1,1-diol
CID 145478594
N-(1,3-dioxolan-2-ylmethyl)-1,1-diphenylmethanamine
CID 100620908
(4R)-4-[(R)-(4-nitrophenyl)-phenylmethyl]-1,3-dioxolane
CID 11565449
phenyl-[4-[phenyl(sulfanyl)methyl]phenyl]methanethiol
CID 10403885
(4S)-4-(2,2-diphenylethyl)-1,3-oxazolidine
CID 135395681
2-[2-(2,2-diphenylethyl)morpholin-4-yl]propane-1,3-diol
CID 56862185
ethane-1,2-diol;bis(3-phenyl-3-sulfanylpropanoic acid)
CID 87208179
2-(dibenzylamino)-1-phenylethanethiol
CID 134972021
(1S)-2-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-phenylethanethiol
CID 10824407
(2-cyclopentyl-1-phenylethyl)benzene
CID 138978826

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-(1,3,5-trioxan-2-yl)ethanethiol?
The IUPAC name of 1-phenyl-2-(1,3,5-trioxan-2-yl)ethanethiol (CID 88743824) is 1-phenyl-2-(1,3,5-trioxan-2-yl)ethanethiol.
What is the SMILES notation for 1-phenyl-2-(1,3,5-trioxan-2-yl)ethanethiol?
The canonical SMILES for 1-phenyl-2-(1,3,5-trioxan-2-yl)ethanethiol is SC(CC1OCOCO1)c1ccccc1.
What is the InChIKey of 1-phenyl-2-(1,3,5-trioxan-2-yl)ethanethiol?
The InChIKey is UUXHQPNPYJHUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3S/c15-10(9-4-2-1-3-5-9)6-11-13-7-12-8-14-11/h1-5,10-11,15H,6-8H2.
What are the key properties of 1-phenyl-2-(1,3,5-trioxan-2-yl)ethanethiol?
1-phenyl-2-(1,3,5-trioxan-2-yl)ethanethiol has a molecular weight of 226.30 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-(1,3,5-trioxan-2-yl)ethanethiol is sourced from PubChem (CID 88743824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).