[1-[(4-butylphenoxy)methyl]cyclopropyl]methanethiol

C15H22OS — CID 115493689

IUPAC[1-[(4-butylphenoxy)methyl]cyclopropyl]methanethiol
SMILESCCCCc1ccc(OCC2(CS)CC2)cc1
InChIInChI=1S/C15H22OS/c1-2-3-4-13-5-7-14(8-6-13)16-11-15(12-17)9-10-15/h5-8,17H,2-4,9-12H2,1H3
InChIKeyKIODYFQHLYYCGE-UHFFFAOYSA-N
MW250.41 g/mol
LogP4.12
Rot. Bonds7

About [1-[(4-butylphenoxy)methyl]cyclopropyl]methanethiol

[1-[(4-butylphenoxy)methyl]cyclopropyl]methanethiol (PubChem CID 115493689) has the molecular formula C15H22OS and a molecular weight of 250.41 g/mol. Its IUPAC name is [1-[(4-butylphenoxy)methyl]cyclopropyl]methanethiol.

Molecular Properties

Compound Name[1-[(4-butylphenoxy)methyl]cyclopropyl]methanethiol
PubChem CID115493689
Molecular FormulaC15H22OS
Molecular Weight250.41 g/mol
Exact Mass250.14
IUPAC Name[1-[(4-butylphenoxy)methyl]cyclopropyl]methanethiol
SMILESCCCCc1ccc(OCC2(CS)CC2)cc1
InChIInChI=1S/C15H22OS/c1-2-3-4-13-5-7-14(8-6-13)16-11-15(12-17)9-10-15/h5-8,17H,2-4,9-12H2,1H3
InChIKeyKIODYFQHLYYCGE-UHFFFAOYSA-N
XLogP4.12
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[[1-(bromomethyl)cyclopentyl]methoxy]-4-butylbenzene
CID 115492529
1-[[1-(bromomethyl)cyclopropyl]methoxy]-4-ethoxybenzene
CID 65008315
1-[(1-fluorocyclopropyl)methoxy]-4-propylbenzene
CID 178142257
1-butyl-4-(cyclopropylmethoxy)benzene
CID 70329581
1-butyl-4-(4-chlorobutoxy)benzene
CID 115492522
2-[1-[(4-decylphenoxy)methyl]cyclopropyl]phenol
CID 71617077
1-hexoxy-4-pentylbenzene
CID 54277450
1-butyl-4-(2-propoxyethoxy)benzene
CID 118150005
1,3-bis(4-butylphenoxy)propan-2-ol
CID 142296403
1-(4-bromobutoxy)-4-butylbenzene
CID 67807255
1-(bromomethyl)-1-[(4-ethylphenoxy)methyl]cycloheptane
CID 65010002
O-(4-butylphenyl)hydroxylamine
CID 176620577

Frequently Asked Questions

What is the IUPAC name of [1-[(4-butylphenoxy)methyl]cyclopropyl]methanethiol?
The IUPAC name of [1-[(4-butylphenoxy)methyl]cyclopropyl]methanethiol (CID 115493689) is [1-[(4-butylphenoxy)methyl]cyclopropyl]methanethiol.
What is the SMILES notation for [1-[(4-butylphenoxy)methyl]cyclopropyl]methanethiol?
The canonical SMILES for [1-[(4-butylphenoxy)methyl]cyclopropyl]methanethiol is CCCCc1ccc(OCC2(CS)CC2)cc1.
What is the InChIKey of [1-[(4-butylphenoxy)methyl]cyclopropyl]methanethiol?
The InChIKey is KIODYFQHLYYCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22OS/c1-2-3-4-13-5-7-14(8-6-13)16-11-15(12-17)9-10-15/h5-8,17H,2-4,9-12H2,1H3.
What are the key properties of [1-[(4-butylphenoxy)methyl]cyclopropyl]methanethiol?
[1-[(4-butylphenoxy)methyl]cyclopropyl]methanethiol has a molecular weight of 250.41 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-butylphenoxy)methyl]cyclopropyl]methanethiol is sourced from PubChem (CID 115493689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).