2-[[(2S)-oxolan-2-yl]methoxymethyl]benzenethiol

C12H16O2S — CID 97294081

IUPAC2-[[(2S)-oxolan-2-yl]methoxymethyl]benzenethiol
SMILESSc1ccccc1COC[C@@H]1CCCO1
InChIInChI=1S/C12H16O2S/c15-12-6-2-1-4-10(12)8-13-9-11-5-3-7-14-11/h1-2,4,6,11,15H,3,5,7-9H2/t11-/m0/s1
InChIKeyRLVDLPOZQVXEGG-NSHDSACASA-N
MW224.32 g/mol
LogP2.67
Rot. Bonds4

About 2-[[(2S)-oxolan-2-yl]methoxymethyl]benzenethiol

2-[[(2S)-oxolan-2-yl]methoxymethyl]benzenethiol (PubChem CID 97294081) has the molecular formula C12H16O2S and a molecular weight of 224.32 g/mol. Its IUPAC name is 2-[[(2S)-oxolan-2-yl]methoxymethyl]benzenethiol.

Molecular Properties

Compound Name2-[[(2S)-oxolan-2-yl]methoxymethyl]benzenethiol
PubChem CID97294081
Molecular FormulaC12H16O2S
Molecular Weight224.32 g/mol
Exact Mass224.09
IUPAC Name2-[[(2S)-oxolan-2-yl]methoxymethyl]benzenethiol
SMILESSc1ccccc1COC[C@@H]1CCCO1
InChIInChI=1S/C12H16O2S/c15-12-6-2-1-4-10(12)8-13-9-11-5-3-7-14-11/h1-2,4,6,11,15H,3,5,7-9H2/t11-/m0/s1
InChIKeyRLVDLPOZQVXEGG-NSHDSACASA-N
XLogP2.67
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(oxolan-2-ylmethoxymethyl)benzonitrile
CID 24702281
3-(oxolan-2-ylmethoxymethyl)pyridine-2-carbonitrile
CID 62920439
[3-(oxolan-2-ylmethoxymethyl)furan-2-yl]methanamine
CID 62444972
[3-(oxan-2-ylmethoxymethyl)-2-pyridinyl]methanamine
CID 62895887
[[2-(oxolan-2-ylmethoxymethyl)phenyl]methylideneamino]thiourea
CID 168534500
2-[(3-fluorophenyl)methoxymethyl]oxolane
CID 91656930
N-methyl-2-nitro-6-(oxolan-2-ylmethoxymethyl)aniline
CID 107352196
N-[(2-chlorophenyl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
CID 43182486
7-(oxolan-2-ylmethoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43260036
2-chloro-6-(oxolan-2-ylmethoxymethyl)pyridine
CID 79240930
4-(oxolan-2-ylmethoxymethyl)benzonitrile
CID 24707627
[2-[[(2S)-oxolan-2-yl]methoxy]phenyl]methanol
CID 28562688

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-oxolan-2-yl]methoxymethyl]benzenethiol?
The IUPAC name of 2-[[(2S)-oxolan-2-yl]methoxymethyl]benzenethiol (CID 97294081) is 2-[[(2S)-oxolan-2-yl]methoxymethyl]benzenethiol.
What is the SMILES notation for 2-[[(2S)-oxolan-2-yl]methoxymethyl]benzenethiol?
The canonical SMILES for 2-[[(2S)-oxolan-2-yl]methoxymethyl]benzenethiol is Sc1ccccc1COC[C@@H]1CCCO1.
What is the InChIKey of 2-[[(2S)-oxolan-2-yl]methoxymethyl]benzenethiol?
The InChIKey is RLVDLPOZQVXEGG-NSHDSACASA-N. The full InChI is InChI=1S/C12H16O2S/c15-12-6-2-1-4-10(12)8-13-9-11-5-3-7-14-11/h1-2,4,6,11,15H,3,5,7-9H2/t11-/m0/s1.
What are the key properties of 2-[[(2S)-oxolan-2-yl]methoxymethyl]benzenethiol?
2-[[(2S)-oxolan-2-yl]methoxymethyl]benzenethiol has a molecular weight of 224.32 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-oxolan-2-yl]methoxymethyl]benzenethiol is sourced from PubChem (CID 97294081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).