4-methyl-2,2-bis(sulfanylmethyl)pentan-1-ol

C8H18OS2 — CID 23172590

IUPAC4-methyl-2,2-bis(sulfanylmethyl)pentan-1-ol
SMILESCC(C)CC(CO)(CS)CS
InChIInChI=1S/C8H18OS2/c1-7(2)3-8(4-9,5-10)6-11/h7,9-11H,3-6H2,1-2H3
InChIKeyYTQMSWHLEMGDNW-UHFFFAOYSA-N
MW194.36 g/mol
LogP1.87
Rot. Bonds5

About 4-methyl-2,2-bis(sulfanylmethyl)pentan-1-ol

4-methyl-2,2-bis(sulfanylmethyl)pentan-1-ol (PubChem CID 23172590) has the molecular formula C8H18OS2 and a molecular weight of 194.36 g/mol. Its IUPAC name is 4-methyl-2,2-bis(sulfanylmethyl)pentan-1-ol.

Molecular Properties

Compound Name4-methyl-2,2-bis(sulfanylmethyl)pentan-1-ol
PubChem CID23172590
Molecular FormulaC8H18OS2
Molecular Weight194.36 g/mol
Exact Mass194.08
IUPAC Name4-methyl-2,2-bis(sulfanylmethyl)pentan-1-ol
SMILESCC(C)CC(CO)(CS)CS
InChIInChI=1S/C8H18OS2/c1-7(2)3-8(4-9,5-10)6-11/h7,9-11H,3-6H2,1-2H3
InChIKeyYTQMSWHLEMGDNW-UHFFFAOYSA-N
XLogP1.87
TPSA20.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.36
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-2,2-bis(sulfanylmethyl)pentan-1-ol?
The IUPAC name of 4-methyl-2,2-bis(sulfanylmethyl)pentan-1-ol (CID 23172590) is 4-methyl-2,2-bis(sulfanylmethyl)pentan-1-ol.
What is the SMILES notation for 4-methyl-2,2-bis(sulfanylmethyl)pentan-1-ol?
The canonical SMILES for 4-methyl-2,2-bis(sulfanylmethyl)pentan-1-ol is CC(C)CC(CO)(CS)CS.
What is the InChIKey of 4-methyl-2,2-bis(sulfanylmethyl)pentan-1-ol?
The InChIKey is YTQMSWHLEMGDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18OS2/c1-7(2)3-8(4-9,5-10)6-11/h7,9-11H,3-6H2,1-2H3.
What are the key properties of 4-methyl-2,2-bis(sulfanylmethyl)pentan-1-ol?
4-methyl-2,2-bis(sulfanylmethyl)pentan-1-ol has a molecular weight of 194.36 g/mol, XLogP of 1.87, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2,2-bis(sulfanylmethyl)pentan-1-ol is sourced from PubChem (CID 23172590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).