1-(5,5-dimethyl-8-octyl-3,4-dihydro-2H-1-benzothiepin-7-yl)ethanol

C22H36OS — CID 139626404

IUPAC1-(5,5-dimethyl-8-octyl-3,4-dihydro-2H-1-benzothiepin-7-yl)ethanol
SMILESCCCCCCCCc1cc2c(cc1C(C)O)C(C)(C)CCCS2
InChIInChI=1S/C22H36OS/c1-5-6-7-8-9-10-12-18-15-21-20(16-19(18)17(2)23)22(3,4)13-11-14-24-21/h15-17,23H,5-14H2,1-4H3
InChIKeyYVJWTLSCAFEMBQ-UHFFFAOYSA-N
MW348.60 g/mol
LogP6.81
Rot. Bonds8

About 1-(5,5-dimethyl-8-octyl-3,4-dihydro-2H-1-benzothiepin-7-yl)ethanol

1-(5,5-dimethyl-8-octyl-3,4-dihydro-2H-1-benzothiepin-7-yl)ethanol (PubChem CID 139626404) has the molecular formula C22H36OS and a molecular weight of 348.60 g/mol. Its IUPAC name is 1-(5,5-dimethyl-8-octyl-3,4-dihydro-2H-1-benzothiepin-7-yl)ethanol.

Molecular Properties

Compound Name1-(5,5-dimethyl-8-octyl-3,4-dihydro-2H-1-benzothiepin-7-yl)ethanol
PubChem CID139626404
Molecular FormulaC22H36OS
Molecular Weight348.60 g/mol
Exact Mass348.25
IUPAC Name1-(5,5-dimethyl-8-octyl-3,4-dihydro-2H-1-benzothiepin-7-yl)ethanol
SMILESCCCCCCCCc1cc2c(cc1C(C)O)C(C)(C)CCCS2
InChIInChI=1S/C22H36OS/c1-5-6-7-8-9-10-12-18-15-21-20(16-19(18)17(2)23)22(3,4)13-11-14-24-21/h15-17,23H,5-14H2,1-4H3
InChIKeyYVJWTLSCAFEMBQ-UHFFFAOYSA-N
XLogP6.81
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.60
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(bromomethyl)-7-hexyl-1,1,4,4-tetramethyl-2,3-dihydronaphthalene
CID 22456869
1,3-bis(7-heptoxy-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)propan-2-one
CID 139626406
5-[2-(7-ethyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-2-heptylpyrimidine
CID 54284645
ethyl 2-[4-[2-(4,4-dimethyl-7-pentyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]pentanoate
CID 21272778
(2R)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)heptan-1-ol
CID 129388058
1-(4,4-dimethyl-2,3-dihydrothiochromen-7-yl)hexan-1-one
CID 22640688
ethyl 5-[6-[2-(7-hexyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-3-pyridinyl]pentanoate
CID 67903806
5,5,8,8-tetramethyl-3-pentyl-6,7-dihydronaphthalene-2-carbaldehyde
CID 23002510
6-hexyl-1,1,4,4-tetramethyl-2,3-dihydronaphthalene
CID 23002530
4,5-didecylbenzene-1,2-diol
CID 15667809
2-[1-(4-methoxy-3-pentylphenyl)ethylidene]-1,3-dithiane
CID 57172316
2-hexyl-4,4-dimethyl-5H-1,3-thiazole
CID 102476975

Frequently Asked Questions

What is the IUPAC name of 1-(5,5-dimethyl-8-octyl-3,4-dihydro-2H-1-benzothiepin-7-yl)ethanol?
The IUPAC name of 1-(5,5-dimethyl-8-octyl-3,4-dihydro-2H-1-benzothiepin-7-yl)ethanol (CID 139626404) is 1-(5,5-dimethyl-8-octyl-3,4-dihydro-2H-1-benzothiepin-7-yl)ethanol.
What is the SMILES notation for 1-(5,5-dimethyl-8-octyl-3,4-dihydro-2H-1-benzothiepin-7-yl)ethanol?
The canonical SMILES for 1-(5,5-dimethyl-8-octyl-3,4-dihydro-2H-1-benzothiepin-7-yl)ethanol is CCCCCCCCc1cc2c(cc1C(C)O)C(C)(C)CCCS2.
What is the InChIKey of 1-(5,5-dimethyl-8-octyl-3,4-dihydro-2H-1-benzothiepin-7-yl)ethanol?
The InChIKey is YVJWTLSCAFEMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36OS/c1-5-6-7-8-9-10-12-18-15-21-20(16-19(18)17(2)23)22(3,4)13-11-14-24-21/h15-17,23H,5-14H2,1-4H3.
What are the key properties of 1-(5,5-dimethyl-8-octyl-3,4-dihydro-2H-1-benzothiepin-7-yl)ethanol?
1-(5,5-dimethyl-8-octyl-3,4-dihydro-2H-1-benzothiepin-7-yl)ethanol has a molecular weight of 348.60 g/mol, XLogP of 6.81, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5-dimethyl-8-octyl-3,4-dihydro-2H-1-benzothiepin-7-yl)ethanol is sourced from PubChem (CID 139626404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).