butyl 3-(1-phenoxycyclohexyl)prop-1-ynyl sulfite

C19H26O4S — CID 174762814

IUPACbutyl 3-(1-phenoxycyclohexyl)prop-1-ynyl sulfite
SMILESCCCCOS(=O)OC#CCC1(Oc2ccccc2)CCCCC1
InChIInChI=1S/C19H26O4S/c1-2-3-16-21-24(20)22-17-10-15-19(13-8-5-9-14-19)23-18-11-6-4-7-12-18/h4,6-7,11-12H,2-3,5,8-9,13-16H2,1H3
InChIKeyYTQFYZXZWGOQCK-UHFFFAOYSA-N
MW350.48 g/mol
LogP4.53
Rot. Bonds8

About butyl 3-(1-phenoxycyclohexyl)prop-1-ynyl sulfite

butyl 3-(1-phenoxycyclohexyl)prop-1-ynyl sulfite (PubChem CID 174762814) has the molecular formula C19H26O4S and a molecular weight of 350.48 g/mol. Its IUPAC name is butyl 3-(1-phenoxycyclohexyl)prop-1-ynyl sulfite.

Molecular Properties

Compound Namebutyl 3-(1-phenoxycyclohexyl)prop-1-ynyl sulfite
PubChem CID174762814
Molecular FormulaC19H26O4S
Molecular Weight350.48 g/mol
Exact Mass350.16
IUPAC Namebutyl 3-(1-phenoxycyclohexyl)prop-1-ynyl sulfite
SMILESCCCCOS(=O)OC#CCC1(Oc2ccccc2)CCCCC1
InChIInChI=1S/C19H26O4S/c1-2-3-16-21-24(20)22-17-10-15-19(13-8-5-9-14-19)23-18-11-6-4-7-12-18/h4,6-7,11-12H,2-3,5,8-9,13-16H2,1H3
InChIKeyYTQFYZXZWGOQCK-UHFFFAOYSA-N
XLogP4.53
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1-ethylcyclohexyl)oxy-4-phenyliodanuidylbenzene
CID 59503209
butyl (4-phenylphenoxy) sulfite
CID 88811072
[1-(4-ethylphenoxy)cyclohexyl]methanamine
CID 82129126
1-methyl-1-phenoxycycloheptane
CID 101026780
1-(1-butylcyclohexyl)oxynaphthalene
CID 66926599
butoxybenzene;methyl formate
CID 174933114
N-methyl-1-[1-(2-phenoxyethoxy)cyclopentyl]methanamine
CID 62110207
(1-phenoxycyclohexyl)phosphane
CID 175047235
butyl 1-phenylcyclobutane-1-carboxylate
CID 112724955
acetic acid;butoxybenzene
CID 162338086
N-[2-[1-(4-propoxyphenoxy)cyclobutyl]ethyl]propan-1-amine
CID 103273824
butoxybenzene;propanal
CID 174367271

Frequently Asked Questions

What is the IUPAC name of butyl 3-(1-phenoxycyclohexyl)prop-1-ynyl sulfite?
The IUPAC name of butyl 3-(1-phenoxycyclohexyl)prop-1-ynyl sulfite (CID 174762814) is butyl 3-(1-phenoxycyclohexyl)prop-1-ynyl sulfite.
What is the SMILES notation for butyl 3-(1-phenoxycyclohexyl)prop-1-ynyl sulfite?
The canonical SMILES for butyl 3-(1-phenoxycyclohexyl)prop-1-ynyl sulfite is CCCCOS(=O)OC#CCC1(Oc2ccccc2)CCCCC1.
What is the InChIKey of butyl 3-(1-phenoxycyclohexyl)prop-1-ynyl sulfite?
The InChIKey is YTQFYZXZWGOQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O4S/c1-2-3-16-21-24(20)22-17-10-15-19(13-8-5-9-14-19)23-18-11-6-4-7-12-18/h4,6-7,11-12H,2-3,5,8-9,13-16H2,1H3.
What are the key properties of butyl 3-(1-phenoxycyclohexyl)prop-1-ynyl sulfite?
butyl 3-(1-phenoxycyclohexyl)prop-1-ynyl sulfite has a molecular weight of 350.48 g/mol, XLogP of 4.53, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(1-phenoxycyclohexyl)prop-1-ynyl sulfite is sourced from PubChem (CID 174762814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).