9-(3-chloro-1-methylcyclopentyl)-6-oxa-2-thiaspiro[4.5]decane

C14H23ClOS — CID 116540212

IUPAC9-(3-chloro-1-methylcyclopentyl)-6-oxa-2-thiaspiro[4.5]decane
SMILESCC1(C2CCOC3(CCSC3)C2)CCC(Cl)C1
InChIInChI=1S/C14H23ClOS/c1-13(4-2-12(15)9-13)11-3-6-16-14(8-11)5-7-17-10-14/h11-12H,2-10H2,1H3
InChIKeySYGUGWQMIMFCQB-UHFFFAOYSA-N
MW274.86 g/mol
LogP4.09
Rot. Bonds1

About 9-(3-chloro-1-methylcyclopentyl)-6-oxa-2-thiaspiro[4.5]decane

9-(3-chloro-1-methylcyclopentyl)-6-oxa-2-thiaspiro[4.5]decane (PubChem CID 116540212) has the molecular formula C14H23ClOS and a molecular weight of 274.86 g/mol. Its IUPAC name is 9-(3-chloro-1-methylcyclopentyl)-6-oxa-2-thiaspiro[4.5]decane.

Molecular Properties

Compound Name9-(3-chloro-1-methylcyclopentyl)-6-oxa-2-thiaspiro[4.5]decane
PubChem CID116540212
Molecular FormulaC14H23ClOS
Molecular Weight274.86 g/mol
Exact Mass274.12
IUPAC Name9-(3-chloro-1-methylcyclopentyl)-6-oxa-2-thiaspiro[4.5]decane
SMILESCC1(C2CCOC3(CCSC3)C2)CCC(Cl)C1
InChIInChI=1S/C14H23ClOS/c1-13(4-2-12(15)9-13)11-3-6-16-14(8-11)5-7-17-10-14/h11-12H,2-10H2,1H3
InChIKeySYGUGWQMIMFCQB-UHFFFAOYSA-N
XLogP4.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.86
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(3-chloro-1-methylcyclopentyl)-6-oxa-2-thiaspiro[4.5]decane?
The IUPAC name of 9-(3-chloro-1-methylcyclopentyl)-6-oxa-2-thiaspiro[4.5]decane (CID 116540212) is 9-(3-chloro-1-methylcyclopentyl)-6-oxa-2-thiaspiro[4.5]decane.
What is the SMILES notation for 9-(3-chloro-1-methylcyclopentyl)-6-oxa-2-thiaspiro[4.5]decane?
The canonical SMILES for 9-(3-chloro-1-methylcyclopentyl)-6-oxa-2-thiaspiro[4.5]decane is CC1(C2CCOC3(CCSC3)C2)CCC(Cl)C1.
What is the InChIKey of 9-(3-chloro-1-methylcyclopentyl)-6-oxa-2-thiaspiro[4.5]decane?
The InChIKey is SYGUGWQMIMFCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClOS/c1-13(4-2-12(15)9-13)11-3-6-16-14(8-11)5-7-17-10-14/h11-12H,2-10H2,1H3.
What are the key properties of 9-(3-chloro-1-methylcyclopentyl)-6-oxa-2-thiaspiro[4.5]decane?
9-(3-chloro-1-methylcyclopentyl)-6-oxa-2-thiaspiro[4.5]decane has a molecular weight of 274.86 g/mol, XLogP of 4.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-chloro-1-methylcyclopentyl)-6-oxa-2-thiaspiro[4.5]decane is sourced from PubChem (CID 116540212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).