cis-(2S,3S)-3-tert-butyl-2-[(R)-(2,4,6-trimethylphenyl)sulfinyl]cyclopentan-1-one

C18H26O2S — CID 10494894

IUPACcis-(2S,3S)-3-tert-butyl-2-[(R)-(2,4,6-trimethylphenyl)sulfinyl]cyclopentan-1-one
SMILESCc1cc(C)c([S@](=O)[C@@H]2C(=O)CC[C@H]2C(C)(C)C)c(C)c1
InChIInChI=1S/C18H26O2S/c1-11-9-12(2)16(13(3)10-11)21(20)17-14(18(4,5)6)7-8-15(17)19/h9-10,14,17H,7-8H2,1-6H3/t14-,17+,21+/m1/s1
InChIKeyOCSZDVYLOPASTM-FNXXIHLHSA-N
MW306.47 g/mol
LogP4.11
Rot. Bonds2

About cis-(2S,3S)-3-tert-butyl-2-[(R)-(2,4,6-trimethylphenyl)sulfinyl]cyclopentan-1-one

cis-(2S,3S)-3-tert-butyl-2-[(R)-(2,4,6-trimethylphenyl)sulfinyl]cyclopentan-1-one (PubChem CID 10494894) has the molecular formula C18H26O2S and a molecular weight of 306.47 g/mol. Its IUPAC name is cis-(2S,3S)-3-tert-butyl-2-[(R)-(2,4,6-trimethylphenyl)sulfinyl]cyclopentan-1-one.

Molecular Properties

Compound Namecis-(2S,3S)-3-tert-butyl-2-[(R)-(2,4,6-trimethylphenyl)sulfinyl]cyclopentan-1-one
PubChem CID10494894
Molecular FormulaC18H26O2S
Molecular Weight306.47 g/mol
Exact Mass306.17
IUPAC Namecis-(2S,3S)-3-tert-butyl-2-[(R)-(2,4,6-trimethylphenyl)sulfinyl]cyclopentan-1-one
SMILESCc1cc(C)c([S@](=O)[C@@H]2C(=O)CC[C@H]2C(C)(C)C)c(C)c1
InChIInChI=1S/C18H26O2S/c1-11-9-12(2)16(13(3)10-11)21(20)17-14(18(4,5)6)7-8-15(17)19/h9-10,14,17H,7-8H2,1-6H3/t14-,17+,21+/m1/s1
InChIKeyOCSZDVYLOPASTM-FNXXIHLHSA-N
XLogP4.11
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.47
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cis-(2S,3S)-3-tert-butyl-2-[(R)-(2,4,6-trimethylphenyl)sulfinyl]cyclopentan-1-one?
The IUPAC name of cis-(2S,3S)-3-tert-butyl-2-[(R)-(2,4,6-trimethylphenyl)sulfinyl]cyclopentan-1-one (CID 10494894) is cis-(2S,3S)-3-tert-butyl-2-[(R)-(2,4,6-trimethylphenyl)sulfinyl]cyclopentan-1-one.
What is the SMILES notation for cis-(2S,3S)-3-tert-butyl-2-[(R)-(2,4,6-trimethylphenyl)sulfinyl]cyclopentan-1-one?
The canonical SMILES for cis-(2S,3S)-3-tert-butyl-2-[(R)-(2,4,6-trimethylphenyl)sulfinyl]cyclopentan-1-one is Cc1cc(C)c([S@](=O)[C@@H]2C(=O)CC[C@H]2C(C)(C)C)c(C)c1.
What is the InChIKey of cis-(2S,3S)-3-tert-butyl-2-[(R)-(2,4,6-trimethylphenyl)sulfinyl]cyclopentan-1-one?
The InChIKey is OCSZDVYLOPASTM-FNXXIHLHSA-N. The full InChI is InChI=1S/C18H26O2S/c1-11-9-12(2)16(13(3)10-11)21(20)17-14(18(4,5)6)7-8-15(17)19/h9-10,14,17H,7-8H2,1-6H3/t14-,17+,21+/m1/s1.
What are the key properties of cis-(2S,3S)-3-tert-butyl-2-[(R)-(2,4,6-trimethylphenyl)sulfinyl]cyclopentan-1-one?
cis-(2S,3S)-3-tert-butyl-2-[(R)-(2,4,6-trimethylphenyl)sulfinyl]cyclopentan-1-one has a molecular weight of 306.47 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2S,3S)-3-tert-butyl-2-[(R)-(2,4,6-trimethylphenyl)sulfinyl]cyclopentan-1-one is sourced from PubChem (CID 10494894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).