butylsulfanyl 3-(cyclohexylmethoxy)propanoate

C14H26O3S — CID 144712489

IUPACbutylsulfanyl 3-(cyclohexylmethoxy)propanoate
SMILESCCCCSOC(=O)CCOCC1CCCCC1
InChIInChI=1S/C14H26O3S/c1-2-3-11-18-17-14(15)9-10-16-12-13-7-5-4-6-8-13/h13H,2-12H2,1H3
InChIKeyDWOIQJXXPLWKNP-UHFFFAOYSA-N
MW274.43 g/mol
LogP3.96
Rot. Bonds9

About butylsulfanyl 3-(cyclohexylmethoxy)propanoate

butylsulfanyl 3-(cyclohexylmethoxy)propanoate (PubChem CID 144712489) has the molecular formula C14H26O3S and a molecular weight of 274.43 g/mol. Its IUPAC name is butylsulfanyl 3-(cyclohexylmethoxy)propanoate.

Molecular Properties

Compound Namebutylsulfanyl 3-(cyclohexylmethoxy)propanoate
PubChem CID144712489
Molecular FormulaC14H26O3S
Molecular Weight274.43 g/mol
Exact Mass274.16
IUPAC Namebutylsulfanyl 3-(cyclohexylmethoxy)propanoate
SMILESCCCCSOC(=O)CCOCC1CCCCC1
InChIInChI=1S/C14H26O3S/c1-2-3-11-18-17-14(15)9-10-16-12-13-7-5-4-6-8-13/h13H,2-12H2,1H3
InChIKeyDWOIQJXXPLWKNP-UHFFFAOYSA-N
XLogP3.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 3-(cyclohexylmethoxy)propanoate
CID 129141533
3-(cyclohexylmethoxy)propanamide
CID 22444983
cycloheptylmethyl hexanoate
CID 54549126
cycloheptylmethyl tridecanoate
CID 54548120
2-methoxyethoxymethylcyclooctane
CID 3020404
6-O-(cyclopentylmethyl) 1-O-pentadecyl hexanedioate
CID 91713281
3-ethylheptoxymethylcyclohexane
CID 146361010
methyl 4-(cyclopropylmethoxy)butanoate
CID 43378160
cyclobutylmethyl octanoate
CID 176885511
cis-1-O-butyl 2-O-(cyclohexylmethyl) (1R,2S)-cyclohexane-1,2-dicarboxylate
CID 124680446
cis-1-O-butyl 2-O-(cyclohexylmethyl) (1S,2R)-cyclohexane-1,2-dicarboxylate
CID 124680449
ethyl 3-(piperidin-4-ylmethoxy)propanoate
CID 83212316

Frequently Asked Questions

What is the IUPAC name of butylsulfanyl 3-(cyclohexylmethoxy)propanoate?
The IUPAC name of butylsulfanyl 3-(cyclohexylmethoxy)propanoate (CID 144712489) is butylsulfanyl 3-(cyclohexylmethoxy)propanoate.
What is the SMILES notation for butylsulfanyl 3-(cyclohexylmethoxy)propanoate?
The canonical SMILES for butylsulfanyl 3-(cyclohexylmethoxy)propanoate is CCCCSOC(=O)CCOCC1CCCCC1.
What is the InChIKey of butylsulfanyl 3-(cyclohexylmethoxy)propanoate?
The InChIKey is DWOIQJXXPLWKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3S/c1-2-3-11-18-17-14(15)9-10-16-12-13-7-5-4-6-8-13/h13H,2-12H2,1H3.
What are the key properties of butylsulfanyl 3-(cyclohexylmethoxy)propanoate?
butylsulfanyl 3-(cyclohexylmethoxy)propanoate has a molecular weight of 274.43 g/mol, XLogP of 3.96, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butylsulfanyl 3-(cyclohexylmethoxy)propanoate is sourced from PubChem (CID 144712489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).