4-propan-2-yl-5-prop-2-ynyldithiane

C10H16S2 — CID 126584650

IUPAC4-propan-2-yl-5-prop-2-ynyldithiane
SMILESC#CCC1CSSCC1C(C)C
InChIInChI=1S/C10H16S2/c1-4-5-9-6-11-12-7-10(9)8(2)3/h1,8-10H,5-7H2,2-3H3
InChIKeyNTNPTLBMUBLYLF-UHFFFAOYSA-N
MW200.37 g/mol
LogP3.29
Rot. Bonds2

About 4-propan-2-yl-5-prop-2-ynyldithiane

4-propan-2-yl-5-prop-2-ynyldithiane (PubChem CID 126584650) has the molecular formula C10H16S2 and a molecular weight of 200.37 g/mol. Its IUPAC name is 4-propan-2-yl-5-prop-2-ynyldithiane.

Molecular Properties

Compound Name4-propan-2-yl-5-prop-2-ynyldithiane
PubChem CID126584650
Molecular FormulaC10H16S2
Molecular Weight200.37 g/mol
Exact Mass200.07
IUPAC Name4-propan-2-yl-5-prop-2-ynyldithiane
SMILESC#CCC1CSSCC1C(C)C
InChIInChI=1S/C10H16S2/c1-4-5-9-6-11-12-7-10(9)8(2)3/h1,8-10H,5-7H2,2-3H3
InChIKeyNTNPTLBMUBLYLF-UHFFFAOYSA-N
XLogP3.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.37
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-5-prop-2-ynyldithiane?
The IUPAC name of 4-propan-2-yl-5-prop-2-ynyldithiane (CID 126584650) is 4-propan-2-yl-5-prop-2-ynyldithiane.
What is the SMILES notation for 4-propan-2-yl-5-prop-2-ynyldithiane?
The canonical SMILES for 4-propan-2-yl-5-prop-2-ynyldithiane is C#CCC1CSSCC1C(C)C.
What is the InChIKey of 4-propan-2-yl-5-prop-2-ynyldithiane?
The InChIKey is NTNPTLBMUBLYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16S2/c1-4-5-9-6-11-12-7-10(9)8(2)3/h1,8-10H,5-7H2,2-3H3.
What are the key properties of 4-propan-2-yl-5-prop-2-ynyldithiane?
4-propan-2-yl-5-prop-2-ynyldithiane has a molecular weight of 200.37 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-5-prop-2-ynyldithiane is sourced from PubChem (CID 126584650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).