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

C7H16OS2 — CID 19373302

IUPAC2,2-bis(sulfanylmethyl)pentan-1-ol
SMILESCCCC(CO)(CS)CS
InChIInChI=1S/C7H16OS2/c1-2-3-7(4-8,5-9)6-10/h8-10H,2-6H2,1H3
InChIKeySIFBLHJZWQKFEO-UHFFFAOYSA-N
MW180.34 g/mol
LogP1.62
Rot. Bonds5

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

2,2-bis(sulfanylmethyl)pentan-1-ol (PubChem CID 19373302) has the molecular formula C7H16OS2 and a molecular weight of 180.34 g/mol. Its IUPAC name is 2,2-bis(sulfanylmethyl)pentan-1-ol.

Molecular Properties

Compound Name2,2-bis(sulfanylmethyl)pentan-1-ol
PubChem CID19373302
Molecular FormulaC7H16OS2
Molecular Weight180.34 g/mol
Exact Mass180.06
IUPAC Name2,2-bis(sulfanylmethyl)pentan-1-ol
SMILESCCCC(CO)(CS)CS
InChIInChI=1S/C7H16OS2/c1-2-3-7(4-8,5-9)6-10/h8-10H,2-6H2,1H3
InChIKeySIFBLHJZWQKFEO-UHFFFAOYSA-N
XLogP1.62
TPSA20.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.34
LogP ≤ 51.62
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

3,3-diethylhexane;2,2-diethylpentan-1-ol
CID 159667667
2,2-dibutylpropane-1,3-diol;2,2-dipropylpropane-1,3-diol
CID 159748951
2-pentyl-2-propylpropane-1,3-diol
CID 18188395
2-(hydroxymethyl)-2-propylpropane-1,3-diol;methanesulfonic acid
CID 86744882
2,2-dipropylhexan-1-ol;2-ethyl-2-propylhexan-1-ol
CID 23057811
2,2-bis(hydroxymethyl)butane-1,4-diol;2,2-diethylpentan-1-ol;methane
CID 157471595
2-(diethylaminomethyl)-2-propylpropane-1,3-diol
CID 21119690
acetic acid;2-(hydroxymethyl)-2-(sulfanylmethyl)propane-1,3-diol
CID 173449668
2-(iodomethyl)-2-propylhexan-1-ol
CID 154188986
2-[(dimethylamino)methyl]-2-ethylpentan-1-ol
CID 170388129
2-butyl-2-propylheptane-1,7-diol
CID 151269549
2-(3-ethylsulfonylpropyl)-2-propylpropane-1,3-diol
CID 79450281

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(sulfanylmethyl)pentan-1-ol?
The IUPAC name of 2,2-bis(sulfanylmethyl)pentan-1-ol (CID 19373302) is 2,2-bis(sulfanylmethyl)pentan-1-ol.
What is the SMILES notation for 2,2-bis(sulfanylmethyl)pentan-1-ol?
The canonical SMILES for 2,2-bis(sulfanylmethyl)pentan-1-ol is CCCC(CO)(CS)CS.
What is the InChIKey of 2,2-bis(sulfanylmethyl)pentan-1-ol?
The InChIKey is SIFBLHJZWQKFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16OS2/c1-2-3-7(4-8,5-9)6-10/h8-10H,2-6H2,1H3.
What are the key properties of 2,2-bis(sulfanylmethyl)pentan-1-ol?
2,2-bis(sulfanylmethyl)pentan-1-ol has a molecular weight of 180.34 g/mol, XLogP of 1.62, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(sulfanylmethyl)pentan-1-ol is sourced from PubChem (CID 19373302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).