4-methyl-3-(oxan-4-yl)pentane-2-thiol

C11H22OS — CID 126542889

IUPAC4-methyl-3-(oxan-4-yl)pentane-2-thiol
SMILESCC(C)C(C(C)S)C1CCOCC1
InChIInChI=1S/C11H22OS/c1-8(2)11(9(3)13)10-4-6-12-7-5-10/h8-11,13H,4-7H2,1-3H3
InChIKeySLRBQADGCUTOKR-UHFFFAOYSA-N
MW202.36 g/mol
LogP3.00
Rot. Bonds3

About 4-methyl-3-(oxan-4-yl)pentane-2-thiol

4-methyl-3-(oxan-4-yl)pentane-2-thiol (PubChem CID 126542889) has the molecular formula C11H22OS and a molecular weight of 202.36 g/mol. Its IUPAC name is 4-methyl-3-(oxan-4-yl)pentane-2-thiol.

Molecular Properties

Compound Name4-methyl-3-(oxan-4-yl)pentane-2-thiol
PubChem CID126542889
Molecular FormulaC11H22OS
Molecular Weight202.36 g/mol
Exact Mass202.14
IUPAC Name4-methyl-3-(oxan-4-yl)pentane-2-thiol
SMILESCC(C)C(C(C)S)C1CCOCC1
InChIInChI=1S/C11H22OS/c1-8(2)11(9(3)13)10-4-6-12-7-5-10/h8-11,13H,4-7H2,1-3H3
InChIKeySLRBQADGCUTOKR-UHFFFAOYSA-N
XLogP3.00
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.36
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(oxan-4-yl)pentane-2-thiol?
The IUPAC name of 4-methyl-3-(oxan-4-yl)pentane-2-thiol (CID 126542889) is 4-methyl-3-(oxan-4-yl)pentane-2-thiol.
What is the SMILES notation for 4-methyl-3-(oxan-4-yl)pentane-2-thiol?
The canonical SMILES for 4-methyl-3-(oxan-4-yl)pentane-2-thiol is CC(C)C(C(C)S)C1CCOCC1.
What is the InChIKey of 4-methyl-3-(oxan-4-yl)pentane-2-thiol?
The InChIKey is SLRBQADGCUTOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22OS/c1-8(2)11(9(3)13)10-4-6-12-7-5-10/h8-11,13H,4-7H2,1-3H3.
What are the key properties of 4-methyl-3-(oxan-4-yl)pentane-2-thiol?
4-methyl-3-(oxan-4-yl)pentane-2-thiol has a molecular weight of 202.36 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(oxan-4-yl)pentane-2-thiol is sourced from PubChem (CID 126542889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).