(1aS,7S,7aS)-1,1-dichloro-7a-methyl-7-phenyl-1a-thiophen-2-yl-7H-cyclopropa[b]chromene

C21H16Cl2OS — CID 26525977

IUPAC(1aS,7S,7aS)-1,1-dichloro-7a-methyl-7-phenyl-1a-thiophen-2-yl-7H-cyclopropa[b]chromene
SMILESC[C@]12[C@@H](c3ccccc3)c3ccccc3O[C@@]1(c1cccs1)C2(Cl)Cl
InChIInChI=1S/C21H16Cl2OS/c1-19-18(14-8-3-2-4-9-14)15-10-5-6-11-16(15)24-20(19,21(19,22)23)17-12-7-13-25-17/h2-13,18H,1H3/t18-,19-,20+/m0/s1
InChIKeyUZBXZHWLMVYTGC-SLFFLAALSA-N
MW387.33 g/mol
LogP6.36
Rot. Bonds2

About (1aS,7S,7aS)-1,1-dichloro-7a-methyl-7-phenyl-1a-thiophen-2-yl-7H-cyclopropa[b]chromene

(1aS,7S,7aS)-1,1-dichloro-7a-methyl-7-phenyl-1a-thiophen-2-yl-7H-cyclopropa[b]chromene (PubChem CID 26525977) has the molecular formula C21H16Cl2OS and a molecular weight of 387.33 g/mol. Its IUPAC name is (1aS,7S,7aS)-1,1-dichloro-7a-methyl-7-phenyl-1a-thiophen-2-yl-7H-cyclopropa[b]chromene.

Molecular Properties

Compound Name(1aS,7S,7aS)-1,1-dichloro-7a-methyl-7-phenyl-1a-thiophen-2-yl-7H-cyclopropa[b]chromene
PubChem CID26525977
Molecular FormulaC21H16Cl2OS
Molecular Weight387.33 g/mol
Exact Mass386.03
IUPAC Name(1aS,7S,7aS)-1,1-dichloro-7a-methyl-7-phenyl-1a-thiophen-2-yl-7H-cyclopropa[b]chromene
SMILESC[C@]12[C@@H](c3ccccc3)c3ccccc3O[C@@]1(c1cccs1)C2(Cl)Cl
InChIInChI=1S/C21H16Cl2OS/c1-19-18(14-8-3-2-4-9-14)15-10-5-6-11-16(15)24-20(19,21(19,22)23)17-12-7-13-25-17/h2-13,18H,1H3/t18-,19-,20+/m0/s1
InChIKeyUZBXZHWLMVYTGC-SLFFLAALSA-N
XLogP6.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.33
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1aS,7R,7aS)-1,1-dichloro-7a-methyl-7-phenyl-1a-thiophen-2-yl-7H-cyclopropa[b]chromene
CID 26525979
(1aS,7S,7aS)-1,1-dichloro-1a-(3,4-dimethoxyphenyl)-7a-methyl-7-phenyl-7H-cyclopropa[b]chromene
CID 98290096
(1aR,7S,7aS)-1,1-dichloro-7-(4-fluorophenyl)-1a-thiophen-2-yl-7,7a-dihydrocyclopropa[b]chromene
CID 98065115
(4S,5R)-5-methyl-4-phenyl-5-thiophen-2-yloxolan-2-one
CID 118886955
2,2-dimethyl-1,3-diphenyl-1,3-dihydroindene
CID 20781734
2,2-dimethyl-3-(4-propan-2-ylphenyl)-3H-1-benzofuran
CID 23113833
2-methyl-2-thiophen-2-yl-1,3-dioxole
CID 141238164
2-methylpropane;9-phenyl-9H-xanthene
CID 158880886
2,2-dimethyl-N-(1-thiophen-2-ylpropyl)-3H-1-benzofuran-3-amine
CID 106701059
ethane;3-phenyl-3H-1-benzofuran-2-one
CID 91570069
2-(1-methoxyethyl)-2-methyl-3,4-dihydrochromen-4-amine
CID 114709383
2,2-diethyl-3-hydroxy-4-phenyl-4H-1,3-benzoxazine
CID 168876188

Frequently Asked Questions

What is the IUPAC name of (1aS,7S,7aS)-1,1-dichloro-7a-methyl-7-phenyl-1a-thiophen-2-yl-7H-cyclopropa[b]chromene?
The IUPAC name of (1aS,7S,7aS)-1,1-dichloro-7a-methyl-7-phenyl-1a-thiophen-2-yl-7H-cyclopropa[b]chromene (CID 26525977) is (1aS,7S,7aS)-1,1-dichloro-7a-methyl-7-phenyl-1a-thiophen-2-yl-7H-cyclopropa[b]chromene.
What is the SMILES notation for (1aS,7S,7aS)-1,1-dichloro-7a-methyl-7-phenyl-1a-thiophen-2-yl-7H-cyclopropa[b]chromene?
The canonical SMILES for (1aS,7S,7aS)-1,1-dichloro-7a-methyl-7-phenyl-1a-thiophen-2-yl-7H-cyclopropa[b]chromene is C[C@]12[C@@H](c3ccccc3)c3ccccc3O[C@@]1(c1cccs1)C2(Cl)Cl.
What is the InChIKey of (1aS,7S,7aS)-1,1-dichloro-7a-methyl-7-phenyl-1a-thiophen-2-yl-7H-cyclopropa[b]chromene?
The InChIKey is UZBXZHWLMVYTGC-SLFFLAALSA-N. The full InChI is InChI=1S/C21H16Cl2OS/c1-19-18(14-8-3-2-4-9-14)15-10-5-6-11-16(15)24-20(19,21(19,22)23)17-12-7-13-25-17/h2-13,18H,1H3/t18-,19-,20+/m0/s1.
What are the key properties of (1aS,7S,7aS)-1,1-dichloro-7a-methyl-7-phenyl-1a-thiophen-2-yl-7H-cyclopropa[b]chromene?
(1aS,7S,7aS)-1,1-dichloro-7a-methyl-7-phenyl-1a-thiophen-2-yl-7H-cyclopropa[b]chromene has a molecular weight of 387.33 g/mol, XLogP of 6.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,7S,7aS)-1,1-dichloro-7a-methyl-7-phenyl-1a-thiophen-2-yl-7H-cyclopropa[b]chromene is sourced from PubChem (CID 26525977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).