4-propan-2-ylthian-4-ol

C8H16OS — CID 45096107

IUPAC4-propan-2-ylthian-4-ol
SMILESCC(C)C1(O)CCSCC1
InChIInChI=1S/C8H16OS/c1-7(2)8(9)3-5-10-6-4-8/h7,9H,3-6H2,1-2H3
InChIKeyJDQNWGWKTWMLDN-UHFFFAOYSA-N
MW160.28 g/mol
LogP1.90
Rot. Bonds1

About 4-propan-2-ylthian-4-ol

4-propan-2-ylthian-4-ol (PubChem CID 45096107) has the molecular formula C8H16OS and a molecular weight of 160.28 g/mol. Its IUPAC name is 4-propan-2-ylthian-4-ol.

Molecular Properties

Compound Name4-propan-2-ylthian-4-ol
PubChem CID45096107
Molecular FormulaC8H16OS
Molecular Weight160.28 g/mol
Exact Mass160.09
IUPAC Name4-propan-2-ylthian-4-ol
SMILESCC(C)C1(O)CCSCC1
InChIInChI=1S/C8H16OS/c1-7(2)8(9)3-5-10-6-4-8/h7,9H,3-6H2,1-2H3
InChIKeyJDQNWGWKTWMLDN-UHFFFAOYSA-N
XLogP1.90
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.28
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-Methylthian-4-ol
CID 13057537
4-Ethyltetrahydro-2,2-dimethylthiopyran-4-ol
CID 129806001
2-Methyl-1-(2-methyl-1,3-dithian-2-yl)butan-2-ol
CID 12591612
4-Tert-butylthian-4-ol
CID 11217536
2-Methyl-1-(2-methyl-1,3-dithian-2-yl)propan-2-ol
CID 18363960
2,2,6,6-Tetramethyl-4-propan-2-ylthian-4-ol
CID 58456259
(3S)-3-ethylsulfanyl-2,4-dimethylpentan-2-ol
CID 58469113
2,4,6-Trimethylthian-4-ol
CID 59881911
3-Ethylsulfanyl-2,4-dimethylpentan-2-ol
CID 76795835
4-Ethylthian-4-ol
CID 83681865
4-(2-Methylpropyl)thian-4-ol
CID 83683047
2,3-Dimethyl-4-methylsulfanylpentan-2-ol
CID 123667914

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-ylthian-4-ol?
The IUPAC name of 4-propan-2-ylthian-4-ol (CID 45096107) is 4-propan-2-ylthian-4-ol.
What is the SMILES notation for 4-propan-2-ylthian-4-ol?
The canonical SMILES for 4-propan-2-ylthian-4-ol is CC(C)C1(O)CCSCC1.
What is the InChIKey of 4-propan-2-ylthian-4-ol?
The InChIKey is JDQNWGWKTWMLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16OS/c1-7(2)8(9)3-5-10-6-4-8/h7,9H,3-6H2,1-2H3.
What are the key properties of 4-propan-2-ylthian-4-ol?
4-propan-2-ylthian-4-ol has a molecular weight of 160.28 g/mol, XLogP of 1.90, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-ylthian-4-ol is sourced from PubChem (CID 45096107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).