(3-chlorothiophen-2-yl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone

C14H17ClO3S — CID 115784618

IUPAC(3-chlorothiophen-2-yl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
SMILESO=C(c1sccc1Cl)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C14H17ClO3S/c15-11-2-8-19-13(11)12(16)10-1-5-18-14(9-10)3-6-17-7-4-14/h2,8,10H,1,3-7,9H2
InChIKeyBXVMMVBZAPGVHH-UHFFFAOYSA-N
MW300.81 g/mol
LogP3.56
Rot. Bonds2

About (3-chlorothiophen-2-yl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone

(3-chlorothiophen-2-yl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone (PubChem CID 115784618) has the molecular formula C14H17ClO3S and a molecular weight of 300.81 g/mol. Its IUPAC name is (3-chlorothiophen-2-yl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone.

Molecular Properties

Compound Name(3-chlorothiophen-2-yl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
PubChem CID115784618
Molecular FormulaC14H17ClO3S
Molecular Weight300.81 g/mol
Exact Mass300.06
IUPAC Name(3-chlorothiophen-2-yl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
SMILESO=C(c1sccc1Cl)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C14H17ClO3S/c15-11-2-8-19-13(11)12(16)10-1-5-18-14(9-10)3-6-17-7-4-14/h2,8,10H,1,3-7,9H2
InChIKeyBXVMMVBZAPGVHH-UHFFFAOYSA-N
XLogP3.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-chlorothiophen-2-yl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanone
CID 115787851
(3-ethylthiophen-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanone
CID 115787271
(2-chloro-6-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 115784651
(3-methoxythiophen-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanone
CID 115787276
(3-chloro-4-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 79908902
(3-chlorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 79912670
(5-chloro-2-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 114885073
(5-chloro-2-methylphenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 115784636
(2-chlorophenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanone
CID 79922324
(2,6-difluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 79909705
1,9-dioxaspiro[5.5]undecan-4-yl(furan-2-yl)methanone
CID 79921773
(3,5-dibromophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 107977143

Frequently Asked Questions

What is the IUPAC name of (3-chlorothiophen-2-yl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone?
The IUPAC name of (3-chlorothiophen-2-yl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone (CID 115784618) is (3-chlorothiophen-2-yl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone.
What is the SMILES notation for (3-chlorothiophen-2-yl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone?
The canonical SMILES for (3-chlorothiophen-2-yl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone is O=C(c1sccc1Cl)C1CCOC2(CCOCC2)C1.
What is the InChIKey of (3-chlorothiophen-2-yl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone?
The InChIKey is BXVMMVBZAPGVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO3S/c15-11-2-8-19-13(11)12(16)10-1-5-18-14(9-10)3-6-17-7-4-14/h2,8,10H,1,3-7,9H2.
What are the key properties of (3-chlorothiophen-2-yl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone?
(3-chlorothiophen-2-yl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone has a molecular weight of 300.81 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorothiophen-2-yl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone is sourced from PubChem (CID 115784618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).