butylsulfanyloxymethanethiol

C5H12OS2 — CID 139474645

IUPACbutylsulfanyloxymethanethiol
SMILESCCCCSOCS
InChIInChI=1S/C5H12OS2/c1-2-3-4-8-6-5-7/h7H,2-5H2,1H3
InChIKeyHIYLOCVHZJALOJ-UHFFFAOYSA-N
MW152.28 g/mol
LogP2.34
Rot. Bonds5

About butylsulfanyloxymethanethiol

butylsulfanyloxymethanethiol (PubChem CID 139474645) has the molecular formula C5H12OS2 and a molecular weight of 152.28 g/mol. Its IUPAC name is butylsulfanyloxymethanethiol.

Molecular Properties

Compound Namebutylsulfanyloxymethanethiol
PubChem CID139474645
Molecular FormulaC5H12OS2
Molecular Weight152.28 g/mol
Exact Mass152.03
IUPAC Namebutylsulfanyloxymethanethiol
SMILESCCCCSOCS
InChIInChI=1S/C5H12OS2/c1-2-3-4-8-6-5-7/h7H,2-5H2,1H3
InChIKeyHIYLOCVHZJALOJ-UHFFFAOYSA-N
XLogP2.34
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.28
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-hexylsulfanyloxysulfanylhexane
CID 87712017
2-butylsulfanylethanethiol
CID 3613970
1-hydroperoxysulfanylbutane;phosphoric acid
CID 88807884
1-butylsulfanylbutane;hydroiodide
CID 160789075
1-(butyldisulfanyl)butane;copper
CID 159977501
CID 88794374
CID 88794374
tris(octadecylsulfanyl) phosphite
CID 19879564
dibutoxy-dodecylsulfanyloxy-sulfanylidene-λ5-phosphane
CID 150946102
2-hexadecoxysulfanylethyl(trihydroxy)phosphanium
CID 118590931
2-butylsulfanylethanethiol;hex-3-ene-1-thiol
CID 54089950
decane;ruthenium
CID 160818595
butane-1-thiol;silane
CID 157290532

Frequently Asked Questions

What is the IUPAC name of butylsulfanyloxymethanethiol?
The IUPAC name of butylsulfanyloxymethanethiol (CID 139474645) is butylsulfanyloxymethanethiol.
What is the SMILES notation for butylsulfanyloxymethanethiol?
The canonical SMILES for butylsulfanyloxymethanethiol is CCCCSOCS.
What is the InChIKey of butylsulfanyloxymethanethiol?
The InChIKey is HIYLOCVHZJALOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12OS2/c1-2-3-4-8-6-5-7/h7H,2-5H2,1H3.
What are the key properties of butylsulfanyloxymethanethiol?
butylsulfanyloxymethanethiol has a molecular weight of 152.28 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butylsulfanyloxymethanethiol is sourced from PubChem (CID 139474645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).