3,3-dimethyl-2-(sulfanylmethyl)butan-1-ol

C7H16OS — CID 19990620

IUPAC3,3-dimethyl-2-(sulfanylmethyl)butan-1-ol
SMILESCC(C)(C)C(CO)CS
InChIInChI=1S/C7H16OS/c1-7(2,3)6(4-8)5-9/h6,8-9H,4-5H2,1-3H3
InChIKeyTXPHTEPCQYCKLA-UHFFFAOYSA-N
MW148.27 g/mol
LogP1.57
Rot. Bonds2

About 3,3-dimethyl-2-(sulfanylmethyl)butan-1-ol

3,3-dimethyl-2-(sulfanylmethyl)butan-1-ol (PubChem CID 19990620) has the molecular formula C7H16OS and a molecular weight of 148.27 g/mol. Its IUPAC name is 3,3-dimethyl-2-(sulfanylmethyl)butan-1-ol.

Molecular Properties

Compound Name3,3-dimethyl-2-(sulfanylmethyl)butan-1-ol
PubChem CID19990620
Molecular FormulaC7H16OS
Molecular Weight148.27 g/mol
Exact Mass148.09
IUPAC Name3,3-dimethyl-2-(sulfanylmethyl)butan-1-ol
SMILESCC(C)(C)C(CO)CS
InChIInChI=1S/C7H16OS/c1-7(2,3)6(4-8)5-9/h6,8-9H,4-5H2,1-3H3
InChIKeyTXPHTEPCQYCKLA-UHFFFAOYSA-N
XLogP1.57
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.27
LogP ≤ 51.57
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

3-Mercapto-2-methyl-1-butanol
CID 6430892
3-Methyl-2-sulfanylbutan-1-ol
CID 14249191
Gosspyl acetate
CID 22327742
3-Mercapto-2-ethylpropanol
CID 6430891
2-Methyl-3-sulfanyl-butan-1-ol, (2R,3R)-
CID 9793745
(2R,3S)-2-Methyl-3-sulfanyl-butan-1-ol
CID 10154043
2-Methyl-3-sulfanyl-butan-1-ol, (2S,3R)-
CID 10197674
2-Methyl-3-sulfanyl-butan-1-ol, (2S,3S)-
CID 10219423
(2R)-2-Mercapto-3-methyl-1-butanol
CID 14249192
RP99GC2ZB2
CID 92978932
2-Methyl-2-(sulfanylmethyl)butan-1-ol
CID 13353283
2,3-Dimethyl-2-(sulfanylmethyl)butan-1-ol
CID 13353284

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-(sulfanylmethyl)butan-1-ol?
The IUPAC name of 3,3-dimethyl-2-(sulfanylmethyl)butan-1-ol (CID 19990620) is 3,3-dimethyl-2-(sulfanylmethyl)butan-1-ol.
What is the SMILES notation for 3,3-dimethyl-2-(sulfanylmethyl)butan-1-ol?
The canonical SMILES for 3,3-dimethyl-2-(sulfanylmethyl)butan-1-ol is CC(C)(C)C(CO)CS.
What is the InChIKey of 3,3-dimethyl-2-(sulfanylmethyl)butan-1-ol?
The InChIKey is TXPHTEPCQYCKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16OS/c1-7(2,3)6(4-8)5-9/h6,8-9H,4-5H2,1-3H3.
What are the key properties of 3,3-dimethyl-2-(sulfanylmethyl)butan-1-ol?
3,3-dimethyl-2-(sulfanylmethyl)butan-1-ol has a molecular weight of 148.27 g/mol, XLogP of 1.57, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-(sulfanylmethyl)butan-1-ol is sourced from PubChem (CID 19990620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).