acetic acid;trans-(1R,2R)-2-(2,4-ditert-butylphenyl)sulfanylcyclopentan-1-ol

C21H34O3S — CID 67809505

IUPACacetic acid;trans-(1R,2R)-2-(2,4-ditert-butylphenyl)sulfanylcyclopentan-1-ol
SMILESCC(=O)O.CC(C)(C)c1ccc(S[C@@H]2CCC[C@H]2O)c(C(C)(C)C)c1
InChIInChI=1S/C19H30OS.C2H4O2/c1-18(2,3)13-10-11-16(14(12-13)19(4,5)6)21-17-9-7-8-15(17)20;1-2(3)4/h10-12,15,17,20H,7-9H2,1-6H3;1H3,(H,3,4)/t15-,17-;/m1./s1
InChIKeyWSGNLWZLQQQOEV-SSPJITILSA-N
MW366.57 g/mol
LogP5.38
Rot. Bonds2

About acetic acid;trans-(1R,2R)-2-(2,4-ditert-butylphenyl)sulfanylcyclopentan-1-ol

acetic acid;trans-(1R,2R)-2-(2,4-ditert-butylphenyl)sulfanylcyclopentan-1-ol (PubChem CID 67809505) has the molecular formula C21H34O3S and a molecular weight of 366.57 g/mol. Its IUPAC name is acetic acid;trans-(1R,2R)-2-(2,4-ditert-butylphenyl)sulfanylcyclopentan-1-ol.

Molecular Properties

Compound Nameacetic acid;trans-(1R,2R)-2-(2,4-ditert-butylphenyl)sulfanylcyclopentan-1-ol
PubChem CID67809505
Molecular FormulaC21H34O3S
Molecular Weight366.57 g/mol
Exact Mass366.22
IUPAC Nameacetic acid;trans-(1R,2R)-2-(2,4-ditert-butylphenyl)sulfanylcyclopentan-1-ol
SMILESCC(=O)O.CC(C)(C)c1ccc(S[C@@H]2CCC[C@H]2O)c(C(C)(C)C)c1
InChIInChI=1S/C19H30OS.C2H4O2/c1-18(2,3)13-10-11-16(14(12-13)19(4,5)6)21-17-9-7-8-15(17)20;1-2(3)4/h10-12,15,17,20H,7-9H2,1-6H3;1H3,(H,3,4)/t15-,17-;/m1./s1
InChIKeyWSGNLWZLQQQOEV-SSPJITILSA-N
XLogP5.38
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.57
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of acetic acid;trans-(1R,2R)-2-(2,4-ditert-butylphenyl)sulfanylcyclopentan-1-ol?
The IUPAC name of acetic acid;trans-(1R,2R)-2-(2,4-ditert-butylphenyl)sulfanylcyclopentan-1-ol (CID 67809505) is acetic acid;trans-(1R,2R)-2-(2,4-ditert-butylphenyl)sulfanylcyclopentan-1-ol.
What is the SMILES notation for acetic acid;trans-(1R,2R)-2-(2,4-ditert-butylphenyl)sulfanylcyclopentan-1-ol?
The canonical SMILES for acetic acid;trans-(1R,2R)-2-(2,4-ditert-butylphenyl)sulfanylcyclopentan-1-ol is CC(=O)O.CC(C)(C)c1ccc(S[C@@H]2CCC[C@H]2O)c(C(C)(C)C)c1.
What is the InChIKey of acetic acid;trans-(1R,2R)-2-(2,4-ditert-butylphenyl)sulfanylcyclopentan-1-ol?
The InChIKey is WSGNLWZLQQQOEV-SSPJITILSA-N. The full InChI is InChI=1S/C19H30OS.C2H4O2/c1-18(2,3)13-10-11-16(14(12-13)19(4,5)6)21-17-9-7-8-15(17)20;1-2(3)4/h10-12,15,17,20H,7-9H2,1-6H3;1H3,(H,3,4)/t15-,17-;/m1./s1.
What are the key properties of acetic acid;trans-(1R,2R)-2-(2,4-ditert-butylphenyl)sulfanylcyclopentan-1-ol?
acetic acid;trans-(1R,2R)-2-(2,4-ditert-butylphenyl)sulfanylcyclopentan-1-ol has a molecular weight of 366.57 g/mol, XLogP of 5.38, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;trans-(1R,2R)-2-(2,4-ditert-butylphenyl)sulfanylcyclopentan-1-ol is sourced from PubChem (CID 67809505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).