(5S)-5-(isothiocyanatomethyl)-2,2-dimethyloxolane

C8H13NOS — CID 134535251

IUPAC(5S)-5-(isothiocyanatomethyl)-2,2-dimethyloxolane
SMILESCC1(C)CC[C@@H](CN=C=S)O1
InChIInChI=1S/C8H13NOS/c1-8(2)4-3-7(10-8)5-9-6-11/h7H,3-5H2,1-2H3/t7-/m0/s1
InChIKeyQCFYDPPJUNXBJF-ZETCQYMHSA-N
MW171.26 g/mol
LogP2.05
Rot. Bonds2

About (5S)-5-(isothiocyanatomethyl)-2,2-dimethyloxolane

(5S)-5-(isothiocyanatomethyl)-2,2-dimethyloxolane (PubChem CID 134535251) has the molecular formula C8H13NOS and a molecular weight of 171.26 g/mol. Its IUPAC name is (5S)-5-(isothiocyanatomethyl)-2,2-dimethyloxolane.

Molecular Properties

Compound Name(5S)-5-(isothiocyanatomethyl)-2,2-dimethyloxolane
PubChem CID134535251
Molecular FormulaC8H13NOS
Molecular Weight171.26 g/mol
Exact Mass171.07
IUPAC Name(5S)-5-(isothiocyanatomethyl)-2,2-dimethyloxolane
SMILESCC1(C)CC[C@@H](CN=C=S)O1
InChIInChI=1S/C8H13NOS/c1-8(2)4-3-7(10-8)5-9-6-11/h7H,3-5H2,1-2H3/t7-/m0/s1
InChIKeyQCFYDPPJUNXBJF-ZETCQYMHSA-N
XLogP2.05
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.26
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-(isothiocyanatomethyl)-2,2-dimethyloxolane?
The IUPAC name of (5S)-5-(isothiocyanatomethyl)-2,2-dimethyloxolane (CID 134535251) is (5S)-5-(isothiocyanatomethyl)-2,2-dimethyloxolane.
What is the SMILES notation for (5S)-5-(isothiocyanatomethyl)-2,2-dimethyloxolane?
The canonical SMILES for (5S)-5-(isothiocyanatomethyl)-2,2-dimethyloxolane is CC1(C)CC[C@@H](CN=C=S)O1.
What is the InChIKey of (5S)-5-(isothiocyanatomethyl)-2,2-dimethyloxolane?
The InChIKey is QCFYDPPJUNXBJF-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H13NOS/c1-8(2)4-3-7(10-8)5-9-6-11/h7H,3-5H2,1-2H3/t7-/m0/s1.
What are the key properties of (5S)-5-(isothiocyanatomethyl)-2,2-dimethyloxolane?
(5S)-5-(isothiocyanatomethyl)-2,2-dimethyloxolane has a molecular weight of 171.26 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(isothiocyanatomethyl)-2,2-dimethyloxolane is sourced from PubChem (CID 134535251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).