9-[4-(3-chloroprop-1-ynyl)phenoxy]-6-oxa-2-thiaspiro[4.5]decane

C17H19ClO2S — CID 79907895

IUPAC9-[4-(3-chloroprop-1-ynyl)phenoxy]-6-oxa-2-thiaspiro[4.5]decane
SMILESClCC#Cc1ccc(OC2CCOC3(CCSC3)C2)cc1
InChIInChI=1S/C17H19ClO2S/c18-9-1-2-14-3-5-15(6-4-14)20-16-7-10-19-17(12-16)8-11-21-13-17/h3-6,16H,7-13H2
InChIKeyRLLASLDJDSDUBR-UHFFFAOYSA-N
MW322.86 g/mol
LogP3.71
Rot. Bonds2

About 9-[4-(3-chloroprop-1-ynyl)phenoxy]-6-oxa-2-thiaspiro[4.5]decane

9-[4-(3-chloroprop-1-ynyl)phenoxy]-6-oxa-2-thiaspiro[4.5]decane (PubChem CID 79907895) has the molecular formula C17H19ClO2S and a molecular weight of 322.86 g/mol. Its IUPAC name is 9-[4-(3-chloroprop-1-ynyl)phenoxy]-6-oxa-2-thiaspiro[4.5]decane.

Molecular Properties

Compound Name9-[4-(3-chloroprop-1-ynyl)phenoxy]-6-oxa-2-thiaspiro[4.5]decane
PubChem CID79907895
Molecular FormulaC17H19ClO2S
Molecular Weight322.86 g/mol
Exact Mass322.08
IUPAC Name9-[4-(3-chloroprop-1-ynyl)phenoxy]-6-oxa-2-thiaspiro[4.5]decane
SMILESClCC#Cc1ccc(OC2CCOC3(CCSC3)C2)cc1
InChIInChI=1S/C17H19ClO2S/c18-9-1-2-14-3-5-15(6-4-14)20-16-7-10-19-17(12-16)8-11-21-13-17/h3-6,16H,7-13H2
InChIKeyRLLASLDJDSDUBR-UHFFFAOYSA-N
XLogP3.71
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.86
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9-(4-methylphenoxy)-6-oxa-2-thiaspiro[4.5]decane
CID 79923057
9-(4-tert-butylphenoxy)-6-oxa-2-thiaspiro[4.5]decane
CID 79907628
1-[4-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)phenyl]propan-2-one
CID 115495256
9-[3-(chloromethyl)phenoxy]-6-oxa-2-thiaspiro[4.5]decane
CID 79894617
4-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)benzenesulfonamide
CID 79900572
3-[4-(3-chloroprop-1-ynyl)phenoxy]oxolane
CID 63563998
[4-(3-chloroprop-1-ynyl)phenoxy]cycloheptane
CID 82922764
9-(2-bromo-4-methoxyphenoxy)-6-oxa-2-thiaspiro[4.5]decane
CID 104707464
2-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)benzoic acid
CID 79904501
[5-chloro-2-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)phenyl]methanol
CID 79893844
9-(2,4-dimethylphenoxy)-6-oxa-2-thiaspiro[4.5]decane
CID 79924175
3-fluoro-2-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)aniline
CID 104831308

Frequently Asked Questions

What is the IUPAC name of 9-[4-(3-chloroprop-1-ynyl)phenoxy]-6-oxa-2-thiaspiro[4.5]decane?
The IUPAC name of 9-[4-(3-chloroprop-1-ynyl)phenoxy]-6-oxa-2-thiaspiro[4.5]decane (CID 79907895) is 9-[4-(3-chloroprop-1-ynyl)phenoxy]-6-oxa-2-thiaspiro[4.5]decane.
What is the SMILES notation for 9-[4-(3-chloroprop-1-ynyl)phenoxy]-6-oxa-2-thiaspiro[4.5]decane?
The canonical SMILES for 9-[4-(3-chloroprop-1-ynyl)phenoxy]-6-oxa-2-thiaspiro[4.5]decane is ClCC#Cc1ccc(OC2CCOC3(CCSC3)C2)cc1.
What is the InChIKey of 9-[4-(3-chloroprop-1-ynyl)phenoxy]-6-oxa-2-thiaspiro[4.5]decane?
The InChIKey is RLLASLDJDSDUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClO2S/c18-9-1-2-14-3-5-15(6-4-14)20-16-7-10-19-17(12-16)8-11-21-13-17/h3-6,16H,7-13H2.
What are the key properties of 9-[4-(3-chloroprop-1-ynyl)phenoxy]-6-oxa-2-thiaspiro[4.5]decane?
9-[4-(3-chloroprop-1-ynyl)phenoxy]-6-oxa-2-thiaspiro[4.5]decane has a molecular weight of 322.86 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(3-chloroprop-1-ynyl)phenoxy]-6-oxa-2-thiaspiro[4.5]decane is sourced from PubChem (CID 79907895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).