ethane;2-[(5-ethyl-2,4,4-trimethyloctan-2-yl)sulfanylmethyl]thiirane

C18H38S2 — CID 144946837

IUPACethane;2-[(5-ethyl-2,4,4-trimethyloctan-2-yl)sulfanylmethyl]thiirane
SMILESCC.CCCC(CC)C(C)(C)CC(C)(C)SCC1CS1
InChIInChI=1S/C16H32S2.C2H6/c1-7-9-13(8-2)15(3,4)12-16(5,6)18-11-14-10-17-14;1-2/h13-14H,7-12H2,1-6H3;1-2H3
InChIKeyHJQPUCYLANVZAR-UHFFFAOYSA-N
MW318.64 g/mol
LogP6.88
Rot. Bonds9

About ethane;2-[(5-ethyl-2,4,4-trimethyloctan-2-yl)sulfanylmethyl]thiirane

ethane;2-[(5-ethyl-2,4,4-trimethyloctan-2-yl)sulfanylmethyl]thiirane (PubChem CID 144946837) has the molecular formula C18H38S2 and a molecular weight of 318.64 g/mol. Its IUPAC name is ethane;2-[(5-ethyl-2,4,4-trimethyloctan-2-yl)sulfanylmethyl]thiirane.

Molecular Properties

Compound Nameethane;2-[(5-ethyl-2,4,4-trimethyloctan-2-yl)sulfanylmethyl]thiirane
PubChem CID144946837
Molecular FormulaC18H38S2
Molecular Weight318.64 g/mol
Exact Mass318.24
IUPAC Nameethane;2-[(5-ethyl-2,4,4-trimethyloctan-2-yl)sulfanylmethyl]thiirane
SMILESCC.CCCC(CC)C(C)(C)CC(C)(C)SCC1CS1
InChIInChI=1S/C16H32S2.C2H6/c1-7-9-13(8-2)15(3,4)12-16(5,6)18-11-14-10-17-14;1-2/h13-14H,7-12H2,1-6H3;1-2H3
InChIKeyHJQPUCYLANVZAR-UHFFFAOYSA-N
XLogP6.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.64
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[(5E,6Z)-2,4,4-trimethyl-5-prop-2-ynylidenenona-6,8-dien-2-yl]sulfanylmethyl]thiirane
CID 135224519
3-ethyl-2,2-difluorohexane
CID 155700319
2,4,4-trimethyl-5-propyldecan-2-amine
CID 154971015
4-ethylheptane-3,3-diamine
CID 87457758
5-(5-ethyl-2,4,4-trimethyloctan-2-yl)-3-methyl-1,2-dihydrotriazole
CID 177058141
2,4,4-trimethyl-2-(2-methylbutylsulfanyl)hexane
CID 170069661
diethyl-bis(thiiran-2-ylmethylsulfanyl)germane
CID 139986625
4-ethyl-3,3-dimethylhept-1-yne
CID 143369467
2-[1-[1-(thiiran-2-ylmethylsulfanyl)ethylsulfanyl]ethylsulfanylmethyl]thiirane
CID 166746476
ethane;1-methyl-4-(2-methyl-3-propyloctan-2-yl)cyclohexane
CID 143303479
2-pentan-2-ylthiirane
CID 123614028
4-(2-fluoropropan-2-yl)heptane
CID 143311381

Frequently Asked Questions

What is the IUPAC name of ethane;2-[(5-ethyl-2,4,4-trimethyloctan-2-yl)sulfanylmethyl]thiirane?
The IUPAC name of ethane;2-[(5-ethyl-2,4,4-trimethyloctan-2-yl)sulfanylmethyl]thiirane (CID 144946837) is ethane;2-[(5-ethyl-2,4,4-trimethyloctan-2-yl)sulfanylmethyl]thiirane.
What is the SMILES notation for ethane;2-[(5-ethyl-2,4,4-trimethyloctan-2-yl)sulfanylmethyl]thiirane?
The canonical SMILES for ethane;2-[(5-ethyl-2,4,4-trimethyloctan-2-yl)sulfanylmethyl]thiirane is CC.CCCC(CC)C(C)(C)CC(C)(C)SCC1CS1.
What is the InChIKey of ethane;2-[(5-ethyl-2,4,4-trimethyloctan-2-yl)sulfanylmethyl]thiirane?
The InChIKey is HJQPUCYLANVZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32S2.C2H6/c1-7-9-13(8-2)15(3,4)12-16(5,6)18-11-14-10-17-14;1-2/h13-14H,7-12H2,1-6H3;1-2H3.
What are the key properties of ethane;2-[(5-ethyl-2,4,4-trimethyloctan-2-yl)sulfanylmethyl]thiirane?
ethane;2-[(5-ethyl-2,4,4-trimethyloctan-2-yl)sulfanylmethyl]thiirane has a molecular weight of 318.64 g/mol, XLogP of 6.88, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(5-ethyl-2,4,4-trimethyloctan-2-yl)sulfanylmethyl]thiirane is sourced from PubChem (CID 144946837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).