CID 21344076

C4H7BOS — CID 21344076

IUPAC—
SMILES[B]/C=C/C(O)SC
InChIInChI=1S/C4H7BOS/c1-7-4(6)2-3-5/h2-4,6H,1H3/b3-2+
InChIKeyHZYZJMKLENSARJ-NSCUHMNNSA-N
MW113.98 g/mol
LogP0.35
Rot. Bonds2

About CID 21344076

CID 21344076 (PubChem CID 21344076) has the molecular formula C4H7BOS and a molecular weight of 113.98 g/mol.

Molecular Properties

Compound NameCID 21344076
PubChem CID21344076
Molecular FormulaC4H7BOS
Molecular Weight113.98 g/mol
Exact Mass114.03
IUPAC Name—
SMILES[B]/C=C/C(O)SC
InChIInChI=1S/C4H7BOS/c1-7-4(6)2-3-5/h2-4,6H,1H3/b3-2+
InChIKeyHZYZJMKLENSARJ-NSCUHMNNSA-N
XLogP0.35
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.98
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-1-methylsulfanylbut-2-en-1-ol
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CID 156644862
CID 156644862
5,5-bis(methylsulfanyl)pent-3-en-2-one
CID 171152365
azane;propan-2-ol;hydrochloride
CID 88500405
(E)-4-(1-methylsulfanylcyclopropyl)but-3-en-2-ol
CID 130506580
1,2-bis(methylsulfanyl)butan-1-ol
CID 88757255
1-methylsulfanylbut-2-enylbenzene
CID 146497381
(E)-5-methylhex-3-en-2-ol
CID 11251985
(Z,2R)-5-methylhex-3-en-2-ol
CID 89011913
bis(ethylsulfanyl)methanol
CID 175288915
N-methyl-2-methylsulfanylpropanamide
CID 55208447
hydrogen peroxide;methylsulfanylmethane
CID 159059771

Frequently Asked Questions

What is the IUPAC name of CID 21344076?
The IUPAC name of CID 21344076 (CID 21344076) is not available.
What is the SMILES notation for CID 21344076?
The canonical SMILES for CID 21344076 is [B]/C=C/C(O)SC.
What is the InChIKey of CID 21344076?
The InChIKey is HZYZJMKLENSARJ-NSCUHMNNSA-N. The full InChI is InChI=1S/C4H7BOS/c1-7-4(6)2-3-5/h2-4,6H,1H3/b3-2+.
What are the key properties of CID 21344076?
CID 21344076 has a molecular weight of 113.98 g/mol, XLogP of 0.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 21344076 is sourced from PubChem (CID 21344076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).