1-propan-2-ylsulfanylhept-5-yn-2-ol

C10H18OS — CID 104803843

IUPAC1-propan-2-ylsulfanylhept-5-yn-2-ol
SMILESCC#CCCC(O)CSC(C)C
InChIInChI=1S/C10H18OS/c1-4-5-6-7-10(11)8-12-9(2)3/h9-11H,6-8H2,1-3H3
InChIKeyXTXWNQIZIZKUDQ-UHFFFAOYSA-N
MW186.32 g/mol
LogP2.29
Rot. Bonds5

About 1-propan-2-ylsulfanylhept-5-yn-2-ol

1-propan-2-ylsulfanylhept-5-yn-2-ol (PubChem CID 104803843) has the molecular formula C10H18OS and a molecular weight of 186.32 g/mol. Its IUPAC name is 1-propan-2-ylsulfanylhept-5-yn-2-ol.

Molecular Properties

Compound Name1-propan-2-ylsulfanylhept-5-yn-2-ol
PubChem CID104803843
Molecular FormulaC10H18OS
Molecular Weight186.32 g/mol
Exact Mass186.11
IUPAC Name1-propan-2-ylsulfanylhept-5-yn-2-ol
SMILESCC#CCCC(O)CSC(C)C
InChIInChI=1S/C10H18OS/c1-4-5-6-7-10(11)8-12-9(2)3/h9-11H,6-8H2,1-3H3
InChIKeyXTXWNQIZIZKUDQ-UHFFFAOYSA-N
XLogP2.29
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-propan-2-ylsulfanylhex-4-yn-2-ol
CID 65134287
1-cyclopentylsulfanylhept-5-yn-2-ol
CID 104803851
1-(propan-2-ylamino)hept-5-yn-2-ol
CID 104813059
3-methyloct-6-yn-2-ol
CID 104810026
2-methoxynon-7-yn-4-ol
CID 104804259
1-(3-fluorophenyl)sulfanylhept-5-yn-2-ol
CID 104803944
1-(ethylamino)hept-5-yn-2-ol
CID 104813053
1-(tert-butylamino)hept-5-yn-2-ol
CID 104813065
2-methyldec-8-yn-4-ol
CID 104810073
1-cyclopentyloct-6-yn-3-ol
CID 115833783
1-cycloheptylhept-5-yn-2-ol
CID 115833770
oct-1-en-6-yn-3-ol
CID 22756287

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-ylsulfanylhept-5-yn-2-ol?
The IUPAC name of 1-propan-2-ylsulfanylhept-5-yn-2-ol (CID 104803843) is 1-propan-2-ylsulfanylhept-5-yn-2-ol.
What is the SMILES notation for 1-propan-2-ylsulfanylhept-5-yn-2-ol?
The canonical SMILES for 1-propan-2-ylsulfanylhept-5-yn-2-ol is CC#CCCC(O)CSC(C)C.
What is the InChIKey of 1-propan-2-ylsulfanylhept-5-yn-2-ol?
The InChIKey is XTXWNQIZIZKUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18OS/c1-4-5-6-7-10(11)8-12-9(2)3/h9-11H,6-8H2,1-3H3.
What are the key properties of 1-propan-2-ylsulfanylhept-5-yn-2-ol?
1-propan-2-ylsulfanylhept-5-yn-2-ol has a molecular weight of 186.32 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-ylsulfanylhept-5-yn-2-ol is sourced from PubChem (CID 104803843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).