CID 174026996

C5H9BS — CID 174026996

IUPAC—
SMILES[B]SC(=C)C(C)C
InChIInChI=1S/C5H9BS/c1-4(2)5(3)7-6/h4H,3H2,1-2H3
InChIKeyNRFLCQYMQJZRLQ-UHFFFAOYSA-N
MW112.01 g/mol
LogP1.97
Rot. Bonds2

About CID 174026996

CID 174026996 (PubChem CID 174026996) has the molecular formula C5H9BS and a molecular weight of 112.01 g/mol.

Molecular Properties

Compound NameCID 174026996
PubChem CID174026996
Molecular FormulaC5H9BS
Molecular Weight112.01 g/mol
Exact Mass112.05
IUPAC Name—
SMILES[B]SC(=C)C(C)C
InChIInChI=1S/C5H9BS/c1-4(2)5(3)7-6/h4H,3H2,1-2H3
InChIKeyNRFLCQYMQJZRLQ-UHFFFAOYSA-N
XLogP1.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.01
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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2-[(Z)-but-2-en-2-yl]sulfanyl-3-methylbut-1-ene
CID 155737131
ethane;(Z)-N-(3-methylbut-1-en-2-ylsulfanyl)ethanimine
CID 171660873
acetic acid;3-methylbut-1-en-2-ol
CID 71446576
2,3-dimethylbutane;bis(2,3-dimethylbut-1-ene)
CID 158413804
2-methoxy-3-methylbut-1-ene;molecular hydrogen
CID 159874902
(2-amino-4-methylpent-1-en-3-ylidene)-dimethylazanium
CID 166145401
3-methyl-N-methylsulfanylbut-1-en-2-amine
CID 174334782
amino-di(propan-2-yl)phosphanium
CID 173281216
(3R)-2,3,5-trimethyl-4-methylidenehexane
CID 58859453
2,4-dimethyl-3-propan-2-ylhexa-1,3-diene
CID 123298352
2-methylpropane;prop-1-en-2-amine
CID 174893746

Frequently Asked Questions

What is the IUPAC name of CID 174026996?
The IUPAC name of CID 174026996 (CID 174026996) is not available.
What is the SMILES notation for CID 174026996?
The canonical SMILES for CID 174026996 is [B]SC(=C)C(C)C.
What is the InChIKey of CID 174026996?
The InChIKey is NRFLCQYMQJZRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9BS/c1-4(2)5(3)7-6/h4H,3H2,1-2H3.
What are the key properties of CID 174026996?
CID 174026996 has a molecular weight of 112.01 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174026996 is sourced from PubChem (CID 174026996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).