5-tert-butylsulfanyl-1,2,3,4-tetramethylcyclopenta-1,3-diene

Name: 5-tert-butylsulfanyl-1,2,3,4-tetramethylcyclopenta-1,3-diene — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₃H₂₂S — CID 15846890

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC5-tert-butylsulfanyl-1,2,3,4-tetramethylcyclopenta-1,3-diene

SMILESCC1=C(C)C(SC(C)(C)C)C(C)=C1C

InChIInChI=1S/C13H22S/c1-8-9(2)11(4)12(10(8)3)14-13(5,6)7/h12H,1-7H3

InChIKeyYGFPMSFNKFSOST-UHFFFAOYSA-N

MW210.39 g/mol

LogP4.57

Rot. Bonds1

About 5-tert-butylsulfanyl-1,2,3,4-tetramethylcyclopenta-1,3-diene

5-tert-butylsulfanyl-1,2,3,4-tetramethylcyclopenta-1,3-diene (PubChem CID 15846890) has the molecular formula C₁₃H₂₂S and a molecular weight of 210.39 g/mol. Its IUPAC name is 5-tert-butylsulfanyl-1,2,3,4-tetramethylcyclopenta-1,3-diene.

Molecular Properties

Compound Name	5-tert-butylsulfanyl-1,2,3,4-tetramethylcyclopenta-1,3-diene
PubChem CID	15846890
Molecular Formula	C₁₃H₂₂S
Molecular Weight	210.39 g/mol
Exact Mass	210.14
IUPAC Name	5-tert-butylsulfanyl-1,2,3,4-tetramethylcyclopenta-1,3-diene
SMILES	CC1=C(C)C(SC(C)(C)C)C(C)=C1C
InChI	InChI=1S/C13H22S/c1-8-9(2)11(4)12(10(8)3)14-13(5,6)7/h12H,1-7H3
InChIKey	YGFPMSFNKFSOST-UHFFFAOYSA-N
XLogP	4.57
TPSA	0.00 Å²
H-Bond Donors
H-Bond Acceptors	1
Rotatable Bonds	1
Heavy Atoms	14
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	210.39
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 5-tert-butylsulfanyl-1,2,3,4-tetramethylcyclopenta-1,3-diene?

The IUPAC name of 5-tert-butylsulfanyl-1,2,3,4-tetramethylcyclopenta-1,3-diene (CID 15846890) is 5-tert-butylsulfanyl-1,2,3,4-tetramethylcyclopenta-1,3-diene.

What is the SMILES notation for 5-tert-butylsulfanyl-1,2,3,4-tetramethylcyclopenta-1,3-diene?

The canonical SMILES for 5-tert-butylsulfanyl-1,2,3,4-tetramethylcyclopenta-1,3-diene is CC1=C(C)C(SC(C)(C)C)C(C)=C1C.

What is the InChIKey of 5-tert-butylsulfanyl-1,2,3,4-tetramethylcyclopenta-1,3-diene?

The InChIKey is YGFPMSFNKFSOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22S/c1-8-9(2)11(4)12(10(8)3)14-13(5,6)7/h12H,1-7H3.

What are the key properties of 5-tert-butylsulfanyl-1,2,3,4-tetramethylcyclopenta-1,3-diene?

5-tert-butylsulfanyl-1,2,3,4-tetramethylcyclopenta-1,3-diene has a molecular weight of 210.39 g/mol, XLogP of 4.57, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butylsulfanyl-1,2,3,4-tetramethylcyclopenta-1,3-diene is sourced from PubChem (CID 15846890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 15846890 — identifiers, structure, computed properties (public domain)

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