2,2,4,4-tetramethyl-5-sulfanylpentan-1-ol

C9H20OS — CID 88863365

IUPAC2,2,4,4-tetramethyl-5-sulfanylpentan-1-ol
SMILESCC(C)(CO)CC(C)(C)CS
InChIInChI=1S/C9H20OS/c1-8(2,6-10)5-9(3,4)7-11/h10-11H,5-7H2,1-4H3
InChIKeyQCKLECNUCQCCIG-UHFFFAOYSA-N
MW176.32 g/mol
LogP2.35
Rot. Bonds4

About 2,2,4,4-tetramethyl-5-sulfanylpentan-1-ol

2,2,4,4-tetramethyl-5-sulfanylpentan-1-ol (PubChem CID 88863365) has the molecular formula C9H20OS and a molecular weight of 176.32 g/mol. Its IUPAC name is 2,2,4,4-tetramethyl-5-sulfanylpentan-1-ol.

Molecular Properties

Compound Name2,2,4,4-tetramethyl-5-sulfanylpentan-1-ol
PubChem CID88863365
Molecular FormulaC9H20OS
Molecular Weight176.32 g/mol
Exact Mass176.12
IUPAC Name2,2,4,4-tetramethyl-5-sulfanylpentan-1-ol
SMILESCC(C)(CO)CC(C)(C)CS
InChIInChI=1S/C9H20OS/c1-8(2,6-10)5-9(3,4)7-11/h10-11H,5-7H2,1-4H3
InChIKeyQCKLECNUCQCCIG-UHFFFAOYSA-N
XLogP2.35
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.32
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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2,2-dimethylpropane-1,3-diol;dihydrochloride
CID 172807554
CID 87364467
CID 87364467
2,2-dimethylpropane-1,3-diol;tetrakis(2-sulfanylacetic acid)
CID 23499730
5,5,5-triiodo-2,2,4,4-tetramethylpentan-1-ol
CID 130441965
4,5-diamino-2,2,4-trimethylpentan-1-ol
CID 57016667
benzene;2,2-dimethylpropane-1,3-diol
CID 162098096
2,2-dimethylpropane-1,3-diol;propan-2-ol
CID 174928286
4-[dimethyl(2,4,4-trimethylpentan-2-yl)silyl]-2,2,4-trimethylpentan-1-ol
CID 91130970
2,2,4,4,6,6,8,8-octamethylnonane-1,5-diol
CID 91435713
2-amino-3,3,5,5-tetramethyl-6-sulfanylhexanoic acid
CID 88863412

Frequently Asked Questions

What is the IUPAC name of 2,2,4,4-tetramethyl-5-sulfanylpentan-1-ol?
The IUPAC name of 2,2,4,4-tetramethyl-5-sulfanylpentan-1-ol (CID 88863365) is 2,2,4,4-tetramethyl-5-sulfanylpentan-1-ol.
What is the SMILES notation for 2,2,4,4-tetramethyl-5-sulfanylpentan-1-ol?
The canonical SMILES for 2,2,4,4-tetramethyl-5-sulfanylpentan-1-ol is CC(C)(CO)CC(C)(C)CS.
What is the InChIKey of 2,2,4,4-tetramethyl-5-sulfanylpentan-1-ol?
The InChIKey is QCKLECNUCQCCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20OS/c1-8(2,6-10)5-9(3,4)7-11/h10-11H,5-7H2,1-4H3.
What are the key properties of 2,2,4,4-tetramethyl-5-sulfanylpentan-1-ol?
2,2,4,4-tetramethyl-5-sulfanylpentan-1-ol has a molecular weight of 176.32 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4-tetramethyl-5-sulfanylpentan-1-ol is sourced from PubChem (CID 88863365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).