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

C12H22S2 — CID 145259365

IUPACethane;4-propan-2-yl-5-prop-2-ynyldithiane
SMILESC#CCC1CSSCC1C(C)C.CC
InChIInChI=1S/C10H16S2.C2H6/c1-4-5-9-6-11-12-7-10(9)8(2)3;1-2/h1,8-10H,5-7H2,2-3H3;1-2H3
InChIKeyMDIZTLMVRTVOGN-UHFFFAOYSA-N
MW230.44 g/mol
LogP4.32
Rot. Bonds2

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

ethane;4-propan-2-yl-5-prop-2-ynyldithiane (PubChem CID 145259365) has the molecular formula C12H22S2 and a molecular weight of 230.44 g/mol. Its IUPAC name is ethane;4-propan-2-yl-5-prop-2-ynyldithiane.

Molecular Properties

Compound Nameethane;4-propan-2-yl-5-prop-2-ynyldithiane
PubChem CID145259365
Molecular FormulaC12H22S2
Molecular Weight230.44 g/mol
Exact Mass230.12
IUPAC Nameethane;4-propan-2-yl-5-prop-2-ynyldithiane
SMILESC#CCC1CSSCC1C(C)C.CC
InChIInChI=1S/C10H16S2.C2H6/c1-4-5-9-6-11-12-7-10(9)8(2)3;1-2/h1,8-10H,5-7H2,2-3H3;1-2H3
InChIKeyMDIZTLMVRTVOGN-UHFFFAOYSA-N
XLogP4.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.44
LogP ≤ 54.32
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 ethane;4-propan-2-yl-5-prop-2-ynyldithiane?
The IUPAC name of ethane;4-propan-2-yl-5-prop-2-ynyldithiane (CID 145259365) is ethane;4-propan-2-yl-5-prop-2-ynyldithiane.
What is the SMILES notation for ethane;4-propan-2-yl-5-prop-2-ynyldithiane?
The canonical SMILES for ethane;4-propan-2-yl-5-prop-2-ynyldithiane is C#CCC1CSSCC1C(C)C.CC.
What is the InChIKey of ethane;4-propan-2-yl-5-prop-2-ynyldithiane?
The InChIKey is MDIZTLMVRTVOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16S2.C2H6/c1-4-5-9-6-11-12-7-10(9)8(2)3;1-2/h1,8-10H,5-7H2,2-3H3;1-2H3.
What are the key properties of ethane;4-propan-2-yl-5-prop-2-ynyldithiane?
ethane;4-propan-2-yl-5-prop-2-ynyldithiane has a molecular weight of 230.44 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-propan-2-yl-5-prop-2-ynyldithiane is sourced from PubChem (CID 145259365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).