(4R)-2-dodecyl-3,4-bis(sulfanyl)cyclobut-2-ene-1-thione

C16H28S3 — CID 89327979

IUPAC(4R)-2-dodecyl-3,4-bis(sulfanyl)cyclobut-2-ene-1-thione
SMILESCCCCCCCCCCCCC1=C(S)[C@@H](S)C1=S
InChIInChI=1S/C16H28S3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(17)16(19)15(13)18/h16-17,19H,2-12H2,1H3/t16-/m1/s1
InChIKeyUKKSMNZCPHASMU-MRXNPFEDSA-N
MW316.60 g/mol
LogP6.16
Rot. Bonds11

About (4R)-2-dodecyl-3,4-bis(sulfanyl)cyclobut-2-ene-1-thione

(4R)-2-dodecyl-3,4-bis(sulfanyl)cyclobut-2-ene-1-thione (PubChem CID 89327979) has the molecular formula C16H28S3 and a molecular weight of 316.60 g/mol. Its IUPAC name is (4R)-2-dodecyl-3,4-bis(sulfanyl)cyclobut-2-ene-1-thione.

Molecular Properties

Compound Name(4R)-2-dodecyl-3,4-bis(sulfanyl)cyclobut-2-ene-1-thione
PubChem CID89327979
Molecular FormulaC16H28S3
Molecular Weight316.60 g/mol
Exact Mass316.14
IUPAC Name(4R)-2-dodecyl-3,4-bis(sulfanyl)cyclobut-2-ene-1-thione
SMILESCCCCCCCCCCCCC1=C(S)[C@@H](S)C1=S
InChIInChI=1S/C16H28S3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(17)16(19)15(13)18/h16-17,19H,2-12H2,1H3/t16-/m1/s1
InChIKeyUKKSMNZCPHASMU-MRXNPFEDSA-N
XLogP6.16
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.60
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2,3-Di(tetradecyl)but-2-ene-1,4-dithiol
CID 54341565
3-Decyl-4-sulfanylcyclobut-3-ene-1,2-dithione
CID 59755446
3-Butyl-4-sulfanylcyclobut-3-ene-1,2-dithione
CID 59755453
2-Dodecyl-3-sulfanylcycloprop-2-ene-1-thione
CID 59755461
3-Octyl-4-sulfanylcyclobut-3-ene-1,2-dithione
CID 59755463
4-Dodecyl-5-sulfanylcyclopent-4-ene-1,2,3-trithione
CID 59755465
3-Dodecyl-4-sulfanylcyclobut-3-ene-1,2-dithione
CID 59755481
2-Decyl-3-sulfanylcycloprop-2-ene-1-thione
CID 59755488
2-Octyl-3-sulfanylcycloprop-2-ene-1-thione
CID 59755500
17,18-Dithiabicyclo[14.3.0]nonadec-1(16)-ene
CID 87477651
3-(2-Methylcyclohexen-1-yl)propanethial
CID 87599825
(E)-2,3-di(tetradecyl)but-2-ene-1,4-dithiol
CID 88265493

Frequently Asked Questions

What is the IUPAC name of (4R)-2-dodecyl-3,4-bis(sulfanyl)cyclobut-2-ene-1-thione?
The IUPAC name of (4R)-2-dodecyl-3,4-bis(sulfanyl)cyclobut-2-ene-1-thione (CID 89327979) is (4R)-2-dodecyl-3,4-bis(sulfanyl)cyclobut-2-ene-1-thione.
What is the SMILES notation for (4R)-2-dodecyl-3,4-bis(sulfanyl)cyclobut-2-ene-1-thione?
The canonical SMILES for (4R)-2-dodecyl-3,4-bis(sulfanyl)cyclobut-2-ene-1-thione is CCCCCCCCCCCCC1=C(S)[C@@H](S)C1=S.
What is the InChIKey of (4R)-2-dodecyl-3,4-bis(sulfanyl)cyclobut-2-ene-1-thione?
The InChIKey is UKKSMNZCPHASMU-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H28S3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(17)16(19)15(13)18/h16-17,19H,2-12H2,1H3/t16-/m1/s1.
What are the key properties of (4R)-2-dodecyl-3,4-bis(sulfanyl)cyclobut-2-ene-1-thione?
(4R)-2-dodecyl-3,4-bis(sulfanyl)cyclobut-2-ene-1-thione has a molecular weight of 316.60 g/mol, XLogP of 6.16, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-dodecyl-3,4-bis(sulfanyl)cyclobut-2-ene-1-thione is sourced from PubChem (CID 89327979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).