2-(6-methylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl)sulfanylacetate

C16H19O3S- — CID 4126484

IUPAC2-(6-methylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl)sulfanylacetate
SMILESCc1ccc2c(c1)C(SCC(=O)[O-])CC1(CCCC1)O2
InChIInChI=1S/C16H20O3S/c1-11-4-5-13-12(8-11)14(20-10-15(17)18)9-16(19-13)6-2-3-7-16/h4-5,8,14H,2-3,6-7,9-10H2,1H3,(H,17,18)/p-1
InChIKeyCSMLDCFCHCHCEP-UHFFFAOYSA-M
MW291.39 g/mol
LogP2.61
Rot. Bonds3

About 2-(6-methylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl)sulfanylacetate

2-(6-methylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl)sulfanylacetate (PubChem CID 4126484) has the molecular formula C16H19O3S- and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-(6-methylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl)sulfanylacetate.

Molecular Properties

Compound Name2-(6-methylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl)sulfanylacetate
PubChem CID4126484
Molecular FormulaC16H19O3S-
Molecular Weight291.39 g/mol
Exact Mass291.11
IUPAC Name2-(6-methylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl)sulfanylacetate
SMILESCc1ccc2c(c1)C(SCC(=O)[O-])CC1(CCCC1)O2
InChIInChI=1S/C16H20O3S/c1-11-4-5-13-12(8-11)14(20-10-15(17)18)9-16(19-13)6-2-3-7-16/h4-5,8,14H,2-3,6-7,9-10H2,1H3,(H,17,18)/p-1
InChIKeyCSMLDCFCHCHCEP-UHFFFAOYSA-M
XLogP2.61
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(6-methylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl)sulfanyl-N-propylacetamide
CID 4160243
N-cycloheptyl-2-(6-ethoxyspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl)sulfanylacetamide
CID 5008281
3-[(4R)-6-ethoxyspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]sulfanylpropanoic acid
CID 92864019
6-methylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-carbonitrile
CID 82081162
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(6-ethoxyspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl)sulfanylethanone
CID 5008290
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(6-ethoxyspiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl)sulfanylethanone
CID 6619825
(4R)-3',3',6-trimethylspiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ol
CID 104950467
N-butyl-6-methylspiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-amine
CID 82462871
N',N'-dimethyl-N-(6-methylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl)propane-1,3-diamine
CID 82462678
1'-ethyl-6-methylspiro[3,4-dihydrochromene-2,4'-azepane]-4-amine
CID 114709709
(4S)-6-methylspiro[3,4-dihydrochromene-2,4'-thiane]-4-ol
CID 104950482
3',6-dimethylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ol
CID 114715175

Frequently Asked Questions

What is the IUPAC name of 2-(6-methylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl)sulfanylacetate?
The IUPAC name of 2-(6-methylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl)sulfanylacetate (CID 4126484) is 2-(6-methylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl)sulfanylacetate.
What is the SMILES notation for 2-(6-methylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl)sulfanylacetate?
The canonical SMILES for 2-(6-methylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl)sulfanylacetate is Cc1ccc2c(c1)C(SCC(=O)[O-])CC1(CCCC1)O2.
What is the InChIKey of 2-(6-methylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl)sulfanylacetate?
The InChIKey is CSMLDCFCHCHCEP-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H20O3S/c1-11-4-5-13-12(8-11)14(20-10-15(17)18)9-16(19-13)6-2-3-7-16/h4-5,8,14H,2-3,6-7,9-10H2,1H3,(H,17,18)/p-1.
What are the key properties of 2-(6-methylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl)sulfanylacetate?
2-(6-methylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl)sulfanylacetate has a molecular weight of 291.39 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl)sulfanylacetate is sourced from PubChem (CID 4126484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).