4-propan-2-yl-5-prop-2-enyldithiane

C10H18S2 — CID 126593702

IUPAC4-propan-2-yl-5-prop-2-enyldithiane
SMILESC=CCC1CSSCC1C(C)C
InChIInChI=1S/C10H18S2/c1-4-5-9-6-11-12-7-10(9)8(2)3/h4,8-10H,1,5-7H2,2-3H3
InChIKeyNMEKKUOFWGFKGT-UHFFFAOYSA-N
MW202.39 g/mol
LogP3.85
Rot. Bonds3

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

4-propan-2-yl-5-prop-2-enyldithiane (PubChem CID 126593702) has the molecular formula C10H18S2 and a molecular weight of 202.39 g/mol. Its IUPAC name is 4-propan-2-yl-5-prop-2-enyldithiane.

Molecular Properties

Compound Name4-propan-2-yl-5-prop-2-enyldithiane
PubChem CID126593702
Molecular FormulaC10H18S2
Molecular Weight202.39 g/mol
Exact Mass202.08
IUPAC Name4-propan-2-yl-5-prop-2-enyldithiane
SMILESC=CCC1CSSCC1C(C)C
InChIInChI=1S/C10H18S2/c1-4-5-9-6-11-12-7-10(9)8(2)3/h4,8-10H,1,5-7H2,2-3H3
InChIKeyNMEKKUOFWGFKGT-UHFFFAOYSA-N
XLogP3.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.39
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,4-Bis(ethenyl)hexane-2,5-dithiol
CID 20581910
2,3-di(propan-2-yl)-3,4-dihydro-2H-thiopyran
CID 58469207
1-[4,4-Bis(1-sulfanylprop-2-enyl)trithian-5-yl]prop-2-ene-1-thiol
CID 87879217
2,3-Dimethylhex-5-ene-1-thiol
CID 88878108
(Z)-3,4,6-trimethyl-1-methylsulfanylhept-1-ene
CID 89223127
(Z)-4,6-dimethyl-1-methylsulfanylhept-1-ene
CID 89270962
5-Methyl-1-(5-methylhept-1-enyldisulfanyl)hept-1-ene
CID 90866034
4-Methyl-1-(4-methylhex-1-enyldisulfanyl)hex-1-ene
CID 91367361
4-Propan-2-ylhex-5-ene-2-thiol
CID 91489035
4-butan-2-yl-3-methyl-3,4-dihydro-2H-thiopyran
CID 123347326
2-(5-Methylhex-1-en-3-yl)propane-1,3-dithiol
CID 123354815
3-Methyl-5-(methyldisulfanyl)hepta-1,6-diene
CID 123753959

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-5-prop-2-enyldithiane?
The IUPAC name of 4-propan-2-yl-5-prop-2-enyldithiane (CID 126593702) is 4-propan-2-yl-5-prop-2-enyldithiane.
What is the SMILES notation for 4-propan-2-yl-5-prop-2-enyldithiane?
The canonical SMILES for 4-propan-2-yl-5-prop-2-enyldithiane is C=CCC1CSSCC1C(C)C.
What is the InChIKey of 4-propan-2-yl-5-prop-2-enyldithiane?
The InChIKey is NMEKKUOFWGFKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18S2/c1-4-5-9-6-11-12-7-10(9)8(2)3/h4,8-10H,1,5-7H2,2-3H3.
What are the key properties of 4-propan-2-yl-5-prop-2-enyldithiane?
4-propan-2-yl-5-prop-2-enyldithiane has a molecular weight of 202.39 g/mol, XLogP of 3.85, 3 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-enyldithiane is sourced from PubChem (CID 126593702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).