2-[(2S,4aR,7aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,7-hexahydro-2H-cyclopenta[b]pyran-7a-yl]acetyl chloride

C17H21ClO2S — CID 134877190

IUPAC2-[(2S,4aR,7aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,7-hexahydro-2H-cyclopenta[b]pyran-7a-yl]acetyl chloride
SMILESCc1ccc(S[C@H]2CC[C@H]3CCC[C@@]3(CC(=O)Cl)O2)cc1
InChIInChI=1S/C17H21ClO2S/c1-12-4-7-14(8-5-12)21-16-9-6-13-3-2-10-17(13,20-16)11-15(18)19/h4-5,7-8,13,16H,2-3,6,9-11H2,1H3/t13-,16+,17+/m1/s1
InChIKeyWDRAOZAFOYYOBQ-COXVUDFISA-N
MW324.87 g/mol
LogP4.92
Rot. Bonds4

About 2-[(2S,4aR,7aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,7-hexahydro-2H-cyclopenta[b]pyran-7a-yl]acetyl chloride

2-[(2S,4aR,7aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,7-hexahydro-2H-cyclopenta[b]pyran-7a-yl]acetyl chloride (PubChem CID 134877190) has the molecular formula C17H21ClO2S and a molecular weight of 324.87 g/mol. Its IUPAC name is 2-[(2S,4aR,7aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,7-hexahydro-2H-cyclopenta[b]pyran-7a-yl]acetyl chloride.

Molecular Properties

Compound Name2-[(2S,4aR,7aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,7-hexahydro-2H-cyclopenta[b]pyran-7a-yl]acetyl chloride
PubChem CID134877190
Molecular FormulaC17H21ClO2S
Molecular Weight324.87 g/mol
Exact Mass324.10
IUPAC Name2-[(2S,4aR,7aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,7-hexahydro-2H-cyclopenta[b]pyran-7a-yl]acetyl chloride
SMILESCc1ccc(S[C@H]2CC[C@H]3CCC[C@@]3(CC(=O)Cl)O2)cc1
InChIInChI=1S/C17H21ClO2S/c1-12-4-7-14(8-5-12)21-16-9-6-13-3-2-10-17(13,20-16)11-15(18)19/h4-5,7-8,13,16H,2-3,6,9-11H2,1H3/t13-,16+,17+/m1/s1
InChIKeyWDRAOZAFOYYOBQ-COXVUDFISA-N
XLogP4.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.87
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Methylphenyl)sulfanyl-1-(6-oxaspiro[4.5]decan-9-yl)ethanone
CID 79909423
ethyl 2-[(2S,4aR,7aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,7-hexahydro-2H-cyclopenta[b]pyran-7a-yl]acetate
CID 101270787
(2S,4aR,6aR,9aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,6a,7,9-octahydro-2H-pentaleno[6a,1-b]pyran-8-one
CID 102595408

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4aR,7aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,7-hexahydro-2H-cyclopenta[b]pyran-7a-yl]acetyl chloride?
The IUPAC name of 2-[(2S,4aR,7aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,7-hexahydro-2H-cyclopenta[b]pyran-7a-yl]acetyl chloride (CID 134877190) is 2-[(2S,4aR,7aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,7-hexahydro-2H-cyclopenta[b]pyran-7a-yl]acetyl chloride.
What is the SMILES notation for 2-[(2S,4aR,7aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,7-hexahydro-2H-cyclopenta[b]pyran-7a-yl]acetyl chloride?
The canonical SMILES for 2-[(2S,4aR,7aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,7-hexahydro-2H-cyclopenta[b]pyran-7a-yl]acetyl chloride is Cc1ccc(S[C@H]2CC[C@H]3CCC[C@@]3(CC(=O)Cl)O2)cc1.
What is the InChIKey of 2-[(2S,4aR,7aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,7-hexahydro-2H-cyclopenta[b]pyran-7a-yl]acetyl chloride?
The InChIKey is WDRAOZAFOYYOBQ-COXVUDFISA-N. The full InChI is InChI=1S/C17H21ClO2S/c1-12-4-7-14(8-5-12)21-16-9-6-13-3-2-10-17(13,20-16)11-15(18)19/h4-5,7-8,13,16H,2-3,6,9-11H2,1H3/t13-,16+,17+/m1/s1.
What are the key properties of 2-[(2S,4aR,7aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,7-hexahydro-2H-cyclopenta[b]pyran-7a-yl]acetyl chloride?
2-[(2S,4aR,7aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,7-hexahydro-2H-cyclopenta[b]pyran-7a-yl]acetyl chloride has a molecular weight of 324.87 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4aR,7aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,7-hexahydro-2H-cyclopenta[b]pyran-7a-yl]acetyl chloride is sourced from PubChem (CID 134877190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).