5-[2,3-bis(tert-butylsulfanyl)cycloprop-2-en-1-ylidene]cyclopenta-1,3-diene

C16H22S2 — CID 13020089

IUPAC5-[2,3-bis(tert-butylsulfanyl)cycloprop-2-en-1-ylidene]cyclopenta-1,3-diene
SMILESCC(C)(C)SC1=C(SC(C)(C)C)C1=C1C=CC=C1
InChIInChI=1S/C16H22S2/c1-15(2,3)17-13-12(11-9-7-8-10-11)14(13)18-16(4,5)6/h7-10H,1-6H3
InChIKeyQBVIMVTVISMWML-UHFFFAOYSA-N
MW278.49 g/mol
LogP5.70
Rot. Bonds2

About 5-[2,3-bis(tert-butylsulfanyl)cycloprop-2-en-1-ylidene]cyclopenta-1,3-diene

5-[2,3-bis(tert-butylsulfanyl)cycloprop-2-en-1-ylidene]cyclopenta-1,3-diene (PubChem CID 13020089) has the molecular formula C16H22S2 and a molecular weight of 278.49 g/mol. Its IUPAC name is 5-[2,3-bis(tert-butylsulfanyl)cycloprop-2-en-1-ylidene]cyclopenta-1,3-diene.

Molecular Properties

Compound Name5-[2,3-bis(tert-butylsulfanyl)cycloprop-2-en-1-ylidene]cyclopenta-1,3-diene
PubChem CID13020089
Molecular FormulaC16H22S2
Molecular Weight278.49 g/mol
Exact Mass278.12
IUPAC Name5-[2,3-bis(tert-butylsulfanyl)cycloprop-2-en-1-ylidene]cyclopenta-1,3-diene
SMILESCC(C)(C)SC1=C(SC(C)(C)C)C1=C1C=CC=C1
InChIInChI=1S/C16H22S2/c1-15(2,3)17-13-12(11-9-7-8-10-11)14(13)18-16(4,5)6/h7-10H,1-6H3
InChIKeyQBVIMVTVISMWML-UHFFFAOYSA-N
XLogP5.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.49
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2E)-2-[(4E)-5,6-difluoro-2,3-dimethylidenehepta-4,6-dienylidene]-3-methylidene-5-[(E)-prop-1-enyl]thiophene
CID 145203814
(2E)-2-[(4Z)-6-fluoro-2,3-dimethylidenehepta-4,6-dienylidene]-3-methylidene-5-propylthiophene
CID 145203819
Bis(2,5-diethyl-a-thienyl)methane
CID 129805775
Butyl furfuryl sulfide
CID 528325
1-Tert-butylsulfanylcyclopenta-1,3-diene
CID 15361967
5-Cyclopenta-2,4-dien-1-ylidene-1,2,3,4-tetrakis(methylsulfanyl)cyclopenta-1,3-diene
CID 88170447
(2E,6E,8E,10E)-12-[(3E,5E,7E,11E)-2,3-dimethyltrideca-3,5,7,11-tetraen-2-yl]sulfanyl-11,12-dimethyltrideca-2,6,8,10-tetraene
CID 88197161
(3Z,5Z)-5-methyl-2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]sulfanylhepta-1,3,5-triene
CID 89284886
(2E,3Z)-2-ethylidene-5-methyl-3-prop-2-enylidenethiophene
CID 90291858
3-Methylidene-2-penta-1,3-dien-2-ylsulfanylhexa-1,4-diene
CID 91574683
2-Methyl-3-(2-methylhexa-2,4-dien-3-ylsulfanyl)hepta-1,3,5-triene
CID 123156793
2-Ethylidene-5-methyl-3-methylidene-4-prop-1-enylthiophene
CID 123164145

Frequently Asked Questions

What is the IUPAC name of 5-[2,3-bis(tert-butylsulfanyl)cycloprop-2-en-1-ylidene]cyclopenta-1,3-diene?
The IUPAC name of 5-[2,3-bis(tert-butylsulfanyl)cycloprop-2-en-1-ylidene]cyclopenta-1,3-diene (CID 13020089) is 5-[2,3-bis(tert-butylsulfanyl)cycloprop-2-en-1-ylidene]cyclopenta-1,3-diene.
What is the SMILES notation for 5-[2,3-bis(tert-butylsulfanyl)cycloprop-2-en-1-ylidene]cyclopenta-1,3-diene?
The canonical SMILES for 5-[2,3-bis(tert-butylsulfanyl)cycloprop-2-en-1-ylidene]cyclopenta-1,3-diene is CC(C)(C)SC1=C(SC(C)(C)C)C1=C1C=CC=C1.
What is the InChIKey of 5-[2,3-bis(tert-butylsulfanyl)cycloprop-2-en-1-ylidene]cyclopenta-1,3-diene?
The InChIKey is QBVIMVTVISMWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22S2/c1-15(2,3)17-13-12(11-9-7-8-10-11)14(13)18-16(4,5)6/h7-10H,1-6H3.
What are the key properties of 5-[2,3-bis(tert-butylsulfanyl)cycloprop-2-en-1-ylidene]cyclopenta-1,3-diene?
5-[2,3-bis(tert-butylsulfanyl)cycloprop-2-en-1-ylidene]cyclopenta-1,3-diene has a molecular weight of 278.49 g/mol, XLogP of 5.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,3-bis(tert-butylsulfanyl)cycloprop-2-en-1-ylidene]cyclopenta-1,3-diene is sourced from PubChem (CID 13020089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).