2-[(3,5-ditert-butyl-4-hydroxycyclohexyl)methylsulfanyl]ethane-1,1-diol

C17H34O3S — CID 70876839

IUPAC2-[(3,5-ditert-butyl-4-hydroxycyclohexyl)methylsulfanyl]ethane-1,1-diol
SMILESCC(C)(C)C1CC(CSCC(O)O)CC(C(C)(C)C)C1O
InChIInChI=1S/C17H34O3S/c1-16(2,3)12-7-11(9-21-10-14(18)19)8-13(15(12)20)17(4,5)6/h11-15,18-20H,7-10H2,1-6H3
InChIKeyBSHUNVVSCKNTPU-UHFFFAOYSA-N
MW318.52 g/mol
LogP3.13
Rot. Bonds4

About 2-[(3,5-ditert-butyl-4-hydroxycyclohexyl)methylsulfanyl]ethane-1,1-diol

2-[(3,5-ditert-butyl-4-hydroxycyclohexyl)methylsulfanyl]ethane-1,1-diol (PubChem CID 70876839) has the molecular formula C17H34O3S and a molecular weight of 318.52 g/mol. Its IUPAC name is 2-[(3,5-ditert-butyl-4-hydroxycyclohexyl)methylsulfanyl]ethane-1,1-diol.

Molecular Properties

Compound Name2-[(3,5-ditert-butyl-4-hydroxycyclohexyl)methylsulfanyl]ethane-1,1-diol
PubChem CID70876839
Molecular FormulaC17H34O3S
Molecular Weight318.52 g/mol
Exact Mass318.22
IUPAC Name2-[(3,5-ditert-butyl-4-hydroxycyclohexyl)methylsulfanyl]ethane-1,1-diol
SMILESCC(C)(C)C1CC(CSCC(O)O)CC(C(C)(C)C)C1O
InChIInChI=1S/C17H34O3S/c1-16(2,3)12-7-11(9-21-10-14(18)19)8-13(15(12)20)17(4,5)6/h11-15,18-20H,7-10H2,1-6H3
InChIKeyBSHUNVVSCKNTPU-UHFFFAOYSA-N
XLogP3.13
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.52
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-ditert-butyl-4-hydroxycyclohexyl)methylsulfanyl]ethane-1,1-diol?
The IUPAC name of 2-[(3,5-ditert-butyl-4-hydroxycyclohexyl)methylsulfanyl]ethane-1,1-diol (CID 70876839) is 2-[(3,5-ditert-butyl-4-hydroxycyclohexyl)methylsulfanyl]ethane-1,1-diol.
What is the SMILES notation for 2-[(3,5-ditert-butyl-4-hydroxycyclohexyl)methylsulfanyl]ethane-1,1-diol?
The canonical SMILES for 2-[(3,5-ditert-butyl-4-hydroxycyclohexyl)methylsulfanyl]ethane-1,1-diol is CC(C)(C)C1CC(CSCC(O)O)CC(C(C)(C)C)C1O.
What is the InChIKey of 2-[(3,5-ditert-butyl-4-hydroxycyclohexyl)methylsulfanyl]ethane-1,1-diol?
The InChIKey is BSHUNVVSCKNTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O3S/c1-16(2,3)12-7-11(9-21-10-14(18)19)8-13(15(12)20)17(4,5)6/h11-15,18-20H,7-10H2,1-6H3.
What are the key properties of 2-[(3,5-ditert-butyl-4-hydroxycyclohexyl)methylsulfanyl]ethane-1,1-diol?
2-[(3,5-ditert-butyl-4-hydroxycyclohexyl)methylsulfanyl]ethane-1,1-diol has a molecular weight of 318.52 g/mol, XLogP of 3.13, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-ditert-butyl-4-hydroxycyclohexyl)methylsulfanyl]ethane-1,1-diol is sourced from PubChem (CID 70876839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).