2-methyl-3-sulfanyl-2-(sulfanylmethyl)propan-1-ol

C5H12OS2 — CID 101493192

IUPAC2-methyl-3-sulfanyl-2-(sulfanylmethyl)propan-1-ol
SMILESCC(CO)(CS)CS
InChIInChI=1S/C5H12OS2/c1-5(2-6,3-7)4-8/h6-8H,2-4H2,1H3
InChIKeyBKEQOQRIGJVVKT-UHFFFAOYSA-N
MW152.28 g/mol
LogP0.84
Rot. Bonds3

About 2-methyl-3-sulfanyl-2-(sulfanylmethyl)propan-1-ol

2-methyl-3-sulfanyl-2-(sulfanylmethyl)propan-1-ol (PubChem CID 101493192) has the molecular formula C5H12OS2 and a molecular weight of 152.28 g/mol. Its IUPAC name is 2-methyl-3-sulfanyl-2-(sulfanylmethyl)propan-1-ol.

Molecular Properties

Compound Name2-methyl-3-sulfanyl-2-(sulfanylmethyl)propan-1-ol
PubChem CID101493192
Molecular FormulaC5H12OS2
Molecular Weight152.28 g/mol
Exact Mass152.03
IUPAC Name2-methyl-3-sulfanyl-2-(sulfanylmethyl)propan-1-ol
SMILESCC(CO)(CS)CS
InChIInChI=1S/C5H12OS2/c1-5(2-6,3-7)4-8/h6-8H,2-4H2,1H3
InChIKeyBKEQOQRIGJVVKT-UHFFFAOYSA-N
XLogP0.84
TPSA20.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.28
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Dimercaprol
CID 3080
2-Methyl-3-sulfanylpropan-1-ol
CID 529079
Dimercaprol, (S)-
CID 3246063
3-Sulfanyl-2-(sulfanylmethyl)propan-1-ol
CID 87063810
2-Mercaptopropanol
CID 102921
2-Methyl-2-sulfanylpropan-1-ol
CID 12517151
2,2-Dimethyl-3-sulfanylpropan-1-ol
CID 331837
3-Sulfanylbutan-1-ol
CID 6430893
Dimercaprol, (R)-
CID 6971262
Mercaptopropanol
CID 3017470
3-(Methyldisulfanyl)propan-1-ol
CID 86053359
(2R)-2-sulfanylpropan-1-ol
CID 13039564

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-sulfanyl-2-(sulfanylmethyl)propan-1-ol?
The IUPAC name of 2-methyl-3-sulfanyl-2-(sulfanylmethyl)propan-1-ol (CID 101493192) is 2-methyl-3-sulfanyl-2-(sulfanylmethyl)propan-1-ol.
What is the SMILES notation for 2-methyl-3-sulfanyl-2-(sulfanylmethyl)propan-1-ol?
The canonical SMILES for 2-methyl-3-sulfanyl-2-(sulfanylmethyl)propan-1-ol is CC(CO)(CS)CS.
What is the InChIKey of 2-methyl-3-sulfanyl-2-(sulfanylmethyl)propan-1-ol?
The InChIKey is BKEQOQRIGJVVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12OS2/c1-5(2-6,3-7)4-8/h6-8H,2-4H2,1H3.
What are the key properties of 2-methyl-3-sulfanyl-2-(sulfanylmethyl)propan-1-ol?
2-methyl-3-sulfanyl-2-(sulfanylmethyl)propan-1-ol has a molecular weight of 152.28 g/mol, XLogP of 0.84, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-sulfanyl-2-(sulfanylmethyl)propan-1-ol is sourced from PubChem (CID 101493192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).