1-[[3-methyl-2-(propan-2-ylsulfanylmethyl)butoxy]methyl]cyclopenta-1,3-diene

C15H26OS — CID 172547843

IUPAC1-[[3-methyl-2-(propan-2-ylsulfanylmethyl)butoxy]methyl]cyclopenta-1,3-diene
SMILESCC(C)SCC(COCC1=CC=CC1)C(C)C
InChIInChI=1S/C15H26OS/c1-12(2)15(11-17-13(3)4)10-16-9-14-7-5-6-8-14/h5-7,12-13,15H,8-11H2,1-4H3
InChIKeyIHYPBELTIXBSLK-UHFFFAOYSA-N
MW254.44 g/mol
LogP4.30
Rot. Bonds8

About 1-[[3-methyl-2-(propan-2-ylsulfanylmethyl)butoxy]methyl]cyclopenta-1,3-diene

1-[[3-methyl-2-(propan-2-ylsulfanylmethyl)butoxy]methyl]cyclopenta-1,3-diene (PubChem CID 172547843) has the molecular formula C15H26OS and a molecular weight of 254.44 g/mol. Its IUPAC name is 1-[[3-methyl-2-(propan-2-ylsulfanylmethyl)butoxy]methyl]cyclopenta-1,3-diene.

Molecular Properties

Compound Name1-[[3-methyl-2-(propan-2-ylsulfanylmethyl)butoxy]methyl]cyclopenta-1,3-diene
PubChem CID172547843
Molecular FormulaC15H26OS
Molecular Weight254.44 g/mol
Exact Mass254.17
IUPAC Name1-[[3-methyl-2-(propan-2-ylsulfanylmethyl)butoxy]methyl]cyclopenta-1,3-diene
SMILESCC(C)SCC(COCC1=CC=CC1)C(C)C
InChIInChI=1S/C15H26OS/c1-12(2)15(11-17-13(3)4)10-16-9-14-7-5-6-8-14/h5-7,12-13,15H,8-11H2,1-4H3
InChIKeyIHYPBELTIXBSLK-UHFFFAOYSA-N
XLogP4.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.44
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4,4-dimethyl-2-[(E)-4-methylpent-2-en-2-yl]-1,3-oxathiane
CID 20582801
4,4-Dimethyl-2-(4-methylpent-2-en-2-yl)-1,3-oxathiane
CID 73688541
(7S)-5-ethoxy-7-methyl-1,3,4,7-tetrahydrocyclopenta[c]thiopyran
CID 130220610
2-[(1Z)-3-methoxybuta-1,3-dienyl]-3,4,5-trimethyl-2,3-dihydrothiophene
CID 132198864
2-(1-Propan-2-yloxyethenyl)-3a,7a-dihydro-1-benzothiophene
CID 139572141
5-[(2E,4Z)-1-methoxyhepta-2,4-dien-3-yl]sulfanyl-6-methylcyclohexa-1,3-diene
CID 144905275

Frequently Asked Questions

What is the IUPAC name of 1-[[3-methyl-2-(propan-2-ylsulfanylmethyl)butoxy]methyl]cyclopenta-1,3-diene?
The IUPAC name of 1-[[3-methyl-2-(propan-2-ylsulfanylmethyl)butoxy]methyl]cyclopenta-1,3-diene (CID 172547843) is 1-[[3-methyl-2-(propan-2-ylsulfanylmethyl)butoxy]methyl]cyclopenta-1,3-diene.
What is the SMILES notation for 1-[[3-methyl-2-(propan-2-ylsulfanylmethyl)butoxy]methyl]cyclopenta-1,3-diene?
The canonical SMILES for 1-[[3-methyl-2-(propan-2-ylsulfanylmethyl)butoxy]methyl]cyclopenta-1,3-diene is CC(C)SCC(COCC1=CC=CC1)C(C)C.
What is the InChIKey of 1-[[3-methyl-2-(propan-2-ylsulfanylmethyl)butoxy]methyl]cyclopenta-1,3-diene?
The InChIKey is IHYPBELTIXBSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26OS/c1-12(2)15(11-17-13(3)4)10-16-9-14-7-5-6-8-14/h5-7,12-13,15H,8-11H2,1-4H3.
What are the key properties of 1-[[3-methyl-2-(propan-2-ylsulfanylmethyl)butoxy]methyl]cyclopenta-1,3-diene?
1-[[3-methyl-2-(propan-2-ylsulfanylmethyl)butoxy]methyl]cyclopenta-1,3-diene has a molecular weight of 254.44 g/mol, XLogP of 4.30, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-methyl-2-(propan-2-ylsulfanylmethyl)butoxy]methyl]cyclopenta-1,3-diene is sourced from PubChem (CID 172547843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).