1-isocyano-4-methylpentane-3-thiol;2-propan-2-ylthiirane

C12H23NS2 — CID 158762810

IUPAC1-isocyano-4-methylpentane-3-thiol;2-propan-2-ylthiirane
SMILESCC(C)C1CS1.[C-]#[N+]CCC(S)C(C)C
InChIInChI=1S/C7H13NS.C5H10S/c1-6(2)7(9)4-5-8-3;1-4(2)5-3-6-5/h6-7,9H,4-5H2,1-2H3;4-5H,3H2,1-2H3
InChIKeyIOWQQCLZUFACMT-UHFFFAOYSA-N
MW245.46 g/mol
LogP4.01
Rot. Bonds4

About 1-isocyano-4-methylpentane-3-thiol;2-propan-2-ylthiirane

1-isocyano-4-methylpentane-3-thiol;2-propan-2-ylthiirane (PubChem CID 158762810) has the molecular formula C12H23NS2 and a molecular weight of 245.46 g/mol. Its IUPAC name is 1-isocyano-4-methylpentane-3-thiol;2-propan-2-ylthiirane.

Molecular Properties

Compound Name1-isocyano-4-methylpentane-3-thiol;2-propan-2-ylthiirane
PubChem CID158762810
Molecular FormulaC12H23NS2
Molecular Weight245.46 g/mol
Exact Mass245.13
IUPAC Name1-isocyano-4-methylpentane-3-thiol;2-propan-2-ylthiirane
SMILESCC(C)C1CS1.[C-]#[N+]CCC(S)C(C)C
InChIInChI=1S/C7H13NS.C5H10S/c1-6(2)7(9)4-5-8-3;1-4(2)5-3-6-5/h6-7,9H,4-5H2,1-2H3;4-5H,3H2,1-2H3
InChIKeyIOWQQCLZUFACMT-UHFFFAOYSA-N
XLogP4.01
TPSA4.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.46
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-isocyano-4-methylpentane-3-thiol;2-propan-2-ylthiirane?
The IUPAC name of 1-isocyano-4-methylpentane-3-thiol;2-propan-2-ylthiirane (CID 158762810) is 1-isocyano-4-methylpentane-3-thiol;2-propan-2-ylthiirane.
What is the SMILES notation for 1-isocyano-4-methylpentane-3-thiol;2-propan-2-ylthiirane?
The canonical SMILES for 1-isocyano-4-methylpentane-3-thiol;2-propan-2-ylthiirane is CC(C)C1CS1.[C-]#[N+]CCC(S)C(C)C.
What is the InChIKey of 1-isocyano-4-methylpentane-3-thiol;2-propan-2-ylthiirane?
The InChIKey is IOWQQCLZUFACMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NS.C5H10S/c1-6(2)7(9)4-5-8-3;1-4(2)5-3-6-5/h6-7,9H,4-5H2,1-2H3;4-5H,3H2,1-2H3.
What are the key properties of 1-isocyano-4-methylpentane-3-thiol;2-propan-2-ylthiirane?
1-isocyano-4-methylpentane-3-thiol;2-propan-2-ylthiirane has a molecular weight of 245.46 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyano-4-methylpentane-3-thiol;2-propan-2-ylthiirane is sourced from PubChem (CID 158762810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).